# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co_mg60_sq
_database_code_depnum_ccdc_archive 'CCDC 1458673'
_audit_update_record             
;
2016-04-04 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_audit_creation_date             2016-04-04

_audit_block_code                co_mg60
_audit_block_refno               2163
_audit_block_usercomment         ?


_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C66 H84 N6 Ni2 O12 Y, Cl O4'
_chemical_formula_sum            'C66 H84 Cl N6 Ni2 O16 Y'
_chemical_formula_weight         1459.17
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'light purple'
_diffrn_ambient_temperature      100(1)
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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'C 2/c'
_symmetry_int_tables_number      15

_chemical_absolute_configuration .

_space_group_name_Hall           '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.088(10)
_cell_length_b                   21.319(11)
_cell_length_c                   17.532(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.603(11)
_cell_angle_gamma                90
_cell_volume                     7195(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.764
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5872

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            88180
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.577
_diffrn_reflns_theta_min         1.910
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9206
_reflns_number_total             11002
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file,
 see _platon_squeeze_.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        
'SAINT (Bruker AXS, 1997-2013),SADABS-2014_5 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         3.125
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         11002
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.088
_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)+(0.0928P)²+15.6264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1511
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl-O51 \\sim Cl-O52 \\sim Cl-O53 \\sim Cl-O54
 with sigma of 0.01
 O51-O52 \\sim O51-O53 \\sim O51-O54 \\sim O52-O53 \\sim O52-O54 \\sim O53-O54
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 Cl, O51, O52, O53, O54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Cl(0.5) O51(0.5) O52(0.5) O53(0.5) O54(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C116(H11G,H11H), C125(H12G,H12H)
5.b Aromatic/amide H refined with riding coordinates:
 C111(H111), C113(H113), C120(H120), C122(H122), C129(H129), C131(H131)
5.c Idealised Me refined as rotating group:
 C114(H11A,H11B,H11C), C115(H11D,H11E,H11F), C123(H12A,H12B,H12C), C124(H12D,
 H12E,H12F), C132(H13A,H13B,H13C), C133(H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.5000 0.69313(2) 0.2500 0.01426(8) Uani 1 2 d S T P . .
Ni22 Ni 0.54637(2) 0.68558(2) 0.42572(2) 0.01485(8) Uani 1 1 d . . . . .
O101 O 0.39958(8) 0.67560(8) 0.15601(9) 0.0185(3) Uani 1 1 d . . . . .
O102 O 0.68793(9) 0.71520(9) 0.27114(11) 0.0276(4) Uani 1 1 d . . . . .
O103 O 0.47203(8) 0.63409(8) 0.34207(9) 0.0181(3) Uani 1 1 d . . . . .
O104 O 0.42762(10) 0.52857(8) 0.26584(11) 0.0263(4) Uani 1 1 d . . . . .
O105 O 0.50375(8) 0.75863(7) 0.35152(9) 0.0168(3) Uani 1 1 d . . . . .
O106 O 0.40738(9) 0.83583(8) 0.27612(10) 0.0228(3) Uani 1 1 d . . . . .
N101 N 0.59784(11) 0.61222(9) 0.49395(11) 0.0209(4) Uani 1 1 d . . . . .
N102 N 0.48527(11) 0.68934(9) 0.50128(11) 0.0192(4) Uani 1 1 d . . . . .
N103 N 0.61454(10) 0.74340(9) 0.50584(11) 0.0179(3) Uani 1 1 d . . . . .
C101 C 0.54318(14) 0.58456(11) 0.52565(14) 0.0245(5) Uani 1 1 d . . . . .
H10A H 0.5648 0.5547 0.5689 0.029 Uiso 1 1 calc R . . . .
H10B H 0.5097 0.5610 0.4828 0.029 Uiso 1 1 calc R . . . .
C102 C 0.50459(14) 0.63527(12) 0.55760(14) 0.0246(5) Uani 1 1 d . . . . .
H10C H 0.4620 0.6171 0.5663 0.030 Uiso 1 1 calc R . . . .
H10D H 0.5344 0.6504 0.6095 0.030 Uiso 1 1 calc R . . . .
C103 C 0.50312(12) 0.75111(11) 0.54143(14) 0.0212(4) Uani 1 1 d . . . . .
H10E H 0.4846 0.7531 0.5880 0.025 Uiso 1 1 calc R . . . .
H10F H 0.4810 0.7850 0.5042 0.025 Uiso 1 1 calc R . . . .
C104 C 0.58171(12) 0.76149(12) 0.56896(13) 0.0215(4) Uani 1 1 d . . . . .
H10G H 0.5915 0.8062 0.5828 0.026 Uiso 1 1 calc R . . . .
H10H H 0.6022 0.7363 0.6174 0.026 Uiso 1 1 calc R . . . .
C105 C 0.67710(12) 0.70360(11) 0.53754(14) 0.0210(4) Uani 1 1 d . . . . .
H10I H 0.7080 0.7235 0.5858 0.025 Uiso 1 1 calc R . . . .
H10J H 0.7029 0.7004 0.4973 0.025 Uiso 1 1 calc R . . . .
C106 C 0.65723(13) 0.63788(12) 0.55826(14) 0.0240(5) Uani 1 1 d . . . . .
H10K H 0.6978 0.6096 0.5663 0.029 Uiso 1 1 calc R . . . .
H10L H 0.6444 0.6395 0.6087 0.029 Uiso 1 1 calc R . . . .
C107 C 0.62047(13) 0.56541(11) 0.44276(14) 0.0242(5) Uani 1 1 d . . . . .
H10M H 0.5790 0.5510 0.4008 0.029 Uiso 1 1 calc R . . . .
H10N H 0.6403 0.5286 0.4758 0.029 Uiso 1 1 calc R . . . .
C108 C 0.67317(13) 0.58935(11) 0.40359(14) 0.0225(4) Uani 1 1 d . . . . .
C109 C 0.65873(12) 0.64226(11) 0.35491(13) 0.0200(4) Uani 1 1 d . . . . .
C110 C 0.70677(12) 0.66193(12) 0.31481(14) 0.0222(4) Uani 1 1 d . . . . .
C111 C 0.76636(13) 0.62719(14) 0.32011(15) 0.0284(5) Uani 1 1 d . . . . .
H111 H 0.7982 0.6407 0.2925 0.034 Uiso 1 1 calc R . . . .
C112 C 0.77963(13) 0.57259(14) 0.36577(15) 0.0311(6) Uani 1 1 d . . . . .
C113 C 0.73405(14) 0.55509(13) 0.40805(15) 0.0293(6) Uani 1 1 d . . . . .
H113 H 0.7441 0.5189 0.4410 0.035 Uiso 1 1 calc R . . . .
C114 C 0.84113(17) 0.53247(18) 0.36473(18) 0.0447(8) Uani 1 1 d . . . . .
H11A H 0.8365 0.5186 0.3102 0.067 Uiso 1 1 calc GR . . . .
H11B H 0.8430 0.4958 0.3990 0.067 Uiso 1 1 calc GR . . . .
H11C H 0.8839 0.5569 0.3844 0.067 Uiso 1 1 calc GR . . . .
C115 C 0.73139(14) 0.73516(15) 0.22396(17) 0.0328(6) Uani 1 1 d . . . . .
H11D H 0.7111 0.7724 0.1932 0.049 Uiso 1 1 calc GR . . . .
H11E H 0.7352 0.7014 0.1875 0.049 Uiso 1 1 calc GR . . . .
H11F H 0.7777 0.7454 0.2588 0.049 Uiso 1 1 calc GR . . . .
C116 C 0.41006(12) 0.68918(11) 0.45491(14) 0.0212(4) Uani 1 1 d . . . . .
H11G H 0.4017 0.7239 0.4159 0.025 Uiso 1 1 calc R . . . .
H11H H 0.3820 0.6976 0.4919 0.025 Uiso 1 1 calc R . . . .
C117 C 0.38503(12) 0.62932(11) 0.41129(14) 0.0211(4) Uani 1 1 d . . . . .
C118 C 0.41686(12) 0.60610(11) 0.35594(13) 0.0188(4) Uani 1 1 d . . . . .
C119 C 0.39046(13) 0.55024(11) 0.31471(13) 0.0213(4) Uani 1 1 d . . . . .
C120 C 0.33093(13) 0.52210(12) 0.32394(14) 0.0243(5) Uani 1 1 d . . . . .
H120 H 0.3130 0.4854 0.2944 0.029 Uiso 1 1 calc R . . . .
C121 C 0.29714(13) 0.54742(12) 0.37639(15) 0.0253(5) Uani 1 1 d . . . . .
C122 C 0.32551(13) 0.59948(12) 0.42077(14) 0.0244(5) Uani 1 1 d . . . . .
H122 H 0.3042 0.6155 0.4586 0.029 Uiso 1 1 calc R . . . .
C123 C 0.22902(14) 0.52003(14) 0.38155(17) 0.0319(6) Uani 1 1 d . . . . .
H12A H 0.1924 0.5293 0.3324 0.048 Uiso 1 1 calc GR . . . .
H12B H 0.2168 0.5386 0.4269 0.048 Uiso 1 1 calc GR . . . .
H12C H 0.2338 0.4745 0.3888 0.048 Uiso 1 1 calc GR . . . .
C124 C 0.40706(17) 0.46995(12) 0.22785(16) 0.0317(6) Uani 1 1 d . . . . .
H12D H 0.3603 0.4737 0.1910 0.048 Uiso 1 1 calc GR . . . .
H12E H 0.4071 0.4380 0.2681 0.048 Uiso 1 1 calc GR . . . .
H12F H 0.4397 0.4577 0.1983 0.048 Uiso 1 1 calc GR . . . .
C125 C 0.63343(11) 0.79885(11) 0.46423(14) 0.0192(4) Uani 1 1 d . . . . .
H12G H 0.6541 0.7836 0.4228 0.023 Uiso 1 1 calc R . . . .
H12H H 0.6695 0.8233 0.5032 0.023 Uiso 1 1 calc R . . . .
C126 C 0.57395(11) 0.84192(10) 0.42582(13) 0.0177(4) Uani 1 1 d . . . . .
C127 C 0.51443(11) 0.81954(10) 0.36976(13) 0.0164(4) Uani 1 1 d . . . . .
C128 C 0.46337(11) 0.86294(11) 0.32965(13) 0.0186(4) Uani 1 1 d . . . . .
C129 C 0.47238(12) 0.92662(11) 0.34427(14) 0.0209(4) Uani 1 1 d . . . . .
H129 H 0.4378 0.9552 0.3161 0.025 Uiso 1 1 calc R . . . .
C130 C 0.53229(13) 0.94933(11) 0.40053(15) 0.0224(4) Uani 1 1 d . . . . .
C131 C 0.58185(12) 0.90672(11) 0.44042(14) 0.0202(4) Uani 1 1 d . . . . .
H131 H 0.6224 0.9216 0.4788 0.024 Uiso 1 1 calc R . . . .
C132 C 0.54234(15) 1.01908(12) 0.41545(19) 0.0312(6) Uani 1 1 d . . . . .
H13A H 0.5250 1.0418 0.3650 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.5919 1.0281 0.4385 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.5167 1.0326 0.4525 0.047 Uiso 1 1 calc GR . . . .
C133 C 0.35534(13) 0.87683(13) 0.23059(16) 0.0277(5) Uani 1 1 d . . . . .
H13D H 0.3185 0.8522 0.1942 0.042 Uiso 1 1 calc GR . . . .
H13E H 0.3759 0.9054 0.1998 0.042 Uiso 1 1 calc GR . . . .
H13F H 0.3357 0.9012 0.2663 0.042 Uiso 1 1 calc GR . . . .
Cl Cl 0.59782(9) 0.29534(10) 0.29196(10) 0.0490(4) Uani 0.5 1 d D U . A -1
O51 O 0.6318(2) 0.3245(2) 0.2418(3) 0.0393(10) Uani 0.5 1 d D U . A -1
O52 O 0.5892(3) 0.2275(2) 0.2724(4) 0.0626(15) Uani 0.5 1 d D U . A -1
O53 O 0.6430(4) 0.3010(5) 0.3730(3) 0.140(4) Uani 0.5 1 d D U . A -1
O54 O 0.5277(3) 0.3162(3) 0.2749(4) 0.0635(16) Uani 0.5 1 d D U . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Ni22 2.9572(15) 2_655 ?
Y1 Ni22 2.9572(15) . ?
Y1 O101 2.2416(17) 2_655 ?
Y1 O101 2.2417(17) . ?
Y1 O103 2.2414(17) 2_655 ?
Y1 O103 2.2414(17) . ?
Y1 O105 2.2464(17) 2_655 ?
Y1 O105 2.2464(17) . ?
Ni22 O101 2.0412(18) 2_655 ?
Ni22 O103 2.0820(17) . ?
Ni22 O105 2.0528(17) . ?
Ni22 N101 2.059(2) . ?
Ni22 N102 2.049(2) . ?
Ni22 N103 2.066(2) . ?
O101 Ni22 2.0412(18) 2_655 ?
O101 C109 1.336(3) 2_655 ?
O102 C110 1.361(3) . ?
O102 C115 1.428(3) . ?
O103 C118 1.341(3) . ?
O104 C119 1.368(3) . ?
O104 C124 1.421(3) . ?
O105 C127 1.340(3) . ?
O106 C128 1.370(3) . ?
O106 C133 1.420(3) . ?
N101 C101 1.487(3) . ?
N101 C106 1.492(3) . ?
N101 C107 1.497(3) . ?
N102 C102 1.495(3) . ?
N102 C103 1.488(3) . ?
N102 C116 1.497(3) . ?
N103 C104 1.492(3) . ?
N103 C105 1.486(3) . ?
N103 C125 1.494(3) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.527(4) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.529(3) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.529(4) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C107 C108 1.506(4) . ?
C108 C109 1.394(3) . ?
C108 C113 1.407(3) . ?
C109 O101 1.336(3) 2_655 ?
C109 C110 1.410(4) . ?
C110 C111 1.388(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.395(4) . ?
C112 C113 1.384(4) . ?
C112 C114 1.507(4) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C116 C117 1.499(3) . ?
C117 C118 1.397(3) . ?
C117 C122 1.406(3) . ?
C118 C119 1.415(3) . ?
C119 C120 1.388(3) . ?
C120 H120 0.9500 . ?
C120 C121 1.398(4) . ?
C121 C122 1.381(4) . ?
C121 C123 1.514(4) . ?
C122 H122 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C125 C126 1.505(3) . ?
C126 C127 1.397(3) . ?
C126 C131 1.406(3) . ?
C127 C128 1.411(3) . ?
C128 C129 1.384(3) . ?
C129 H129 0.9500 . ?
C129 C130 1.406(3) . ?
C130 C131 1.381(3) . ?
C130 C132 1.513(3) . ?
C131 H131 0.9500 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
Cl O51 1.402(4) . ?
Cl O52 1.485(5) . ?
Cl O53 1.457(5) . ?
Cl O54 1.424(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni22 Y1 Ni22 173.755(16) . 2_655 ?
O101 Y1 Ni22 134.92(4) 2_655 2_655 ?
O101 Y1 Ni22 134.92(4) . . ?
O101 Y1 Ni22 43.59(4) 2_655 . ?
O101 Y1 Ni22 43.59(4) . 2_655 ?
O101 Y1 O101 160.80(9) 2_655 . ?
O101 Y1 O105 72.65(6) 2_655 . ?
O101 Y1 O105 120.37(6) . . ?
O101 Y1 O105 120.37(6) 2_655 2_655 ?
O101 Y1 O105 72.65(6) . 2_655 ?
O103 Y1 Ni22 44.63(4) 2_655 2_655 ?
O103 Y1 Ni22 130.58(5) . 2_655 ?
O103 Y1 Ni22 44.63(4) . . ?
O103 Y1 Ni22 130.58(5) 2_655 . ?
O103 Y1 O101 94.45(7) 2_655 2_655 ?
O103 Y1 O101 74.64(7) 2_655 . ?
O103 Y1 O101 74.64(7) . 2_655 ?
O103 Y1 O101 94.45(7) . . ?
O103 Y1 O103 111.67(9) . 2_655 ?
O103 Y1 O105 163.95(6) . 2_655 ?
O103 Y1 O105 74.75(7) 2_655 2_655 ?
O103 Y1 O105 163.96(6) 2_655 . ?
O103 Y1 O105 74.75(7) . . ?
O105 Y1 Ni22 142.05(4) 2_655 . ?
O105 Y1 Ni22 43.88(4) 2_655 2_655 ?
O105 Y1 Ni22 142.05(4) . 2_655 ?
O105 Y1 Ni22 43.87(4) . . ?
O105 Y1 O105 103.14(9) 2_655 . ?
O101 Ni22 Y1 49.21(5) 2_655 . ?
O101 Ni22 O103 82.47(7) 2_655 . ?
O101 Ni22 O105 80.99(7) 2_655 . ?
O101 Ni22 N101 92.81(8) 2_655 . ?
O101 Ni22 N102 174.35(7) 2_655 . ?
O101 Ni22 N103 99.05(8) 2_655 . ?
O103 Ni22 Y1 49.14(5) . . ?
O105 Ni22 Y1 49.33(5) . . ?
O105 Ni22 O103 82.43(7) . . ?
O105 Ni22 N101 173.57(8) . . ?
O105 Ni22 N103 93.07(8) . . ?
N101 Ni22 Y1 127.09(6) . . ?
N101 Ni22 O103 98.56(8) . . ?
N101 Ni22 N103 86.15(8) . . ?
N102 Ni22 Y1 127.08(6) . . ?
N102 Ni22 O103 91.97(8) . . ?
N102 Ni22 O105 99.31(8) . . ?
N102 Ni22 N101 87.03(8) . . ?
N102 Ni22 N103 86.58(8) . . ?
N103 Ni22 Y1 128.76(6) . . ?
N103 Ni22 O103 175.00(7) . . ?
Ni22 O101 Y1 87.20(7) 2_655 . ?
C109 O101 Y1 139.63(14) 2_655 . ?
C109 O101 Ni22 125.11(14) 2_655 2_655 ?
C110 O102 C115 117.2(2) . . ?
Ni22 O103 Y1 86.23(7) . . ?
C118 O103 Y1 140.44(14) . . ?
C118 O103 Ni22 124.79(14) . . ?
C119 O104 C124 117.0(2) . . ?
Ni22 O105 Y1 86.80(7) . . ?
C127 O105 Y1 139.31(14) . . ?
C127 O105 Ni22 125.08(14) . . ?
C128 O106 C133 116.98(19) . . ?
C101 N101 Ni22 102.51(14) . . ?
C101 N101 C106 112.30(19) . . ?
C101 N101 C107 110.0(2) . . ?
C106 N101 Ni22 108.72(15) . . ?
C106 N101 C107 112.53(19) . . ?
C107 N101 Ni22 110.25(14) . . ?
C102 N102 Ni22 107.85(15) . . ?
C102 N102 C116 112.83(19) . . ?
C103 N102 Ni22 103.45(14) . . ?
C103 N102 C102 112.83(19) . . ?
C103 N102 C116 109.16(18) . . ?
C116 N102 Ni22 110.30(14) . . ?
C104 N103 Ni22 108.12(14) . . ?
C104 N103 C125 112.66(18) . . ?
C105 N103 Ni22 103.84(14) . . ?
C105 N103 C104 112.08(18) . . ?
C105 N103 C125 109.19(18) . . ?
C125 N103 Ni22 110.59(14) . . ?
N101 C101 H10A 109.4 . . ?
N101 C101 H10B 109.4 . . ?
N101 C101 C102 111.3(2) . . ?
H10A C101 H10B 108.0 . . ?
C102 C101 H10A 109.4 . . ?
C102 C101 H10B 109.4 . . ?
N102 C102 C101 111.52(19) . . ?
N102 C102 H10C 109.3 . . ?
N102 C102 H10D 109.3 . . ?
C101 C102 H10C 109.3 . . ?
C101 C102 H10D 109.3 . . ?
H10C C102 H10D 108.0 . . ?
N102 C103 H10E 109.3 . . ?
N102 C103 H10F 109.3 . . ?
N102 C103 C104 111.40(19) . . ?
H10E C103 H10F 108.0 . . ?
C104 C103 H10E 109.3 . . ?
C104 C103 H10F 109.3 . . ?
N103 C104 C103 111.33(18) . . ?
N103 C104 H10G 109.4 . . ?
N103 C104 H10H 109.4 . . ?
C103 C104 H10G 109.4 . . ?
C103 C104 H10H 109.4 . . ?
H10G C104 H10H 108.0 . . ?
N103 C105 H10I 109.4 . . ?
N103 C105 H10J 109.4 . . ?
N103 C105 C106 111.2(2) . . ?
H10I C105 H10J 108.0 . . ?
C106 C105 H10I 109.4 . . ?
C106 C105 H10J 109.4 . . ?
N101 C106 C105 111.30(18) . . ?
N101 C106 H10K 109.4 . . ?
N101 C106 H10L 109.4 . . ?
C105 C106 H10K 109.4 . . ?
C105 C106 H10L 109.4 . . ?
H10K C106 H10L 108.0 . . ?
N101 C107 H10M 108.5 . . ?
N101 C107 H10N 108.5 . . ?
N101 C107 C108 114.9(2) . . ?
H10M C107 H10N 107.5 . . ?
C108 C107 H10M 108.5 . . ?
C108 C107 H10N 108.5 . . ?
C109 C108 C107 120.2(2) . . ?
C109 C108 C113 118.7(2) . . ?
C113 C108 C107 120.8(2) . . ?
O101 C109 C108 122.6(2) 2_655 . ?
O101 C109 C110 117.8(2) 2_655 . ?
C108 C109 C110 119.6(2) . . ?
O102 C110 C109 114.1(2) . . ?
O102 C110 C111 125.3(2) . . ?
C111 C110 C109 120.5(2) . . ?
C110 C111 H111 119.9 . . ?
C110 C111 C112 120.2(3) . . ?
C112 C111 H111 119.9 . . ?
C111 C112 C114 119.3(3) . . ?
C113 C112 C111 119.0(2) . . ?
C113 C112 C114 121.6(3) . . ?
C108 C113 H113 119.1 . . ?
C112 C113 C108 121.9(3) . . ?
C112 C113 H113 119.1 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O102 C115 H11D 109.5 . . ?
O102 C115 H11E 109.5 . . ?
O102 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
N102 C116 H11G 108.6 . . ?
N102 C116 H11H 108.6 . . ?
N102 C116 C117 114.72(19) . . ?
H11G C116 H11H 107.6 . . ?
C117 C116 H11G 108.6 . . ?
C117 C116 H11H 108.6 . . ?
C118 C117 C116 120.2(2) . . ?
C118 C117 C122 119.7(2) . . ?
C122 C117 C116 119.8(2) . . ?
O103 C118 C117 122.3(2) . . ?
O103 C118 C119 119.4(2) . . ?
C117 C118 C119 118.3(2) . . ?
O104 C119 C118 114.4(2) . . ?
O104 C119 C120 124.7(2) . . ?
C120 C119 C118 120.9(2) . . ?
C119 C120 H120 119.8 . . ?
C119 C120 C121 120.4(2) . . ?
C121 C120 H120 119.8 . . ?
C120 C121 C123 120.5(2) . . ?
C122 C121 C120 118.8(2) . . ?
C122 C121 C123 120.7(3) . . ?
C117 C122 H122 119.2 . . ?
C121 C122 C117 121.7(2) . . ?
C121 C122 H122 119.2 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
O104 C124 H12D 109.5 . . ?
O104 C124 H12E 109.5 . . ?
O104 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
N103 C125 H12G 108.5 . . ?
N103 C125 H12H 108.5 . . ?
N103 C125 C126 114.92(19) . . ?
H12G C125 H12H 107.5 . . ?
C126 C125 H12G 108.5 . . ?
C126 C125 H12H 108.5 . . ?
C127 C126 C125 121.1(2) . . ?
C127 C126 C131 119.5(2) . . ?
C131 C126 C125 119.0(2) . . ?
O105 C127 C126 123.04(19) . . ?
O105 C127 C128 118.2(2) . . ?
C126 C127 C128 118.7(2) . . ?
O106 C128 C127 113.7(2) . . ?
O106 C128 C129 125.4(2) . . ?
C129 C128 C127 120.9(2) . . ?
C128 C129 H129 119.7 . . ?
C128 C129 C130 120.5(2) . . ?
C130 C129 H129 119.7 . . ?
C129 C130 C132 120.3(2) . . ?
C131 C130 C129 118.5(2) . . ?
C131 C130 C132 121.2(2) . . ?
C126 C131 H131 119.1 . . ?
C130 C131 C126 121.8(2) . . ?
C130 C131 H131 119.1 . . ?
C130 C132 H13A 109.5 . . ?
C130 C132 H13B 109.5 . . ?
C130 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
O106 C133 H13D 109.5 . . ?
O106 C133 H13E 109.5 . . ?
O106 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
O51 Cl O52 109.4(3) . . ?
O51 Cl O53 107.2(4) . . ?
O51 Cl O54 111.1(3) . . ?
O53 Cl O52 107.8(5) . . ?
O54 Cl O52 102.2(3) . . ?
O54 Cl O53 118.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O103 C118 C117 -106.0(2) . . . . ?
Y1 O103 C118 C119 75.5(3) . . . . ?
Y1 O105 C127 C126 -109.7(2) . . . . ?
Y1 O105 C127 C128 69.5(3) . . . . ?
Ni22 O103 C118 C117 29.7(3) . . . . ?
Ni22 O103 C118 C119 -148.82(16) . . . . ?
Ni22 O105 C127 C126 25.7(3) . . . . ?
Ni22 O105 C127 C128 -155.05(16) . . . . ?
Ni22 N101 C101 C102 -46.5(2) . . . . ?
Ni22 N101 C106 C105 -20.0(2) . . . . ?
Ni22 N101 C107 C108 64.5(2) . . . . ?
Ni22 N102 C102 C101 -18.8(2) . . . . ?
Ni22 N102 C103 C104 -45.9(2) . . . . ?
Ni22 N102 C116 C117 67.0(2) . . . . ?
Ni22 N103 C104 C103 -18.8(2) . . . . ?
Ni22 N103 C105 C106 -45.1(2) . . . . ?
Ni22 N103 C125 C126 63.7(2) . . . . ?
O101 C109 C110 O102 2.3(3) 2_655 . . . ?
O101 C109 C110 C111 -176.3(2) 2_655 . . . ?
O102 C110 C111 C112 -178.8(2) . . . . ?
O103 C118 C119 O104 2.9(3) . . . . ?
O103 C118 C119 C120 -176.0(2) . . . . ?
O104 C119 C120 C121 179.1(2) . . . . ?
O105 C127 C128 O106 0.7(3) . . . . ?
O105 C127 C128 C129 -178.1(2) . . . . ?
O106 C128 C129 C130 -179.7(2) . . . . ?
N101 C101 C102 N102 45.7(3) . . . . ?
N101 C107 C108 C109 -56.8(3) . . . . ?
N101 C107 C108 C113 130.4(2) . . . . ?
N102 C103 C104 N103 44.9(3) . . . . ?
N102 C116 C117 C118 -57.3(3) . . . . ?
N102 C116 C117 C122 128.4(2) . . . . ?
N103 C105 C106 N101 45.1(3) . . . . ?
N103 C125 C126 C127 -56.3(3) . . . . ?
N103 C125 C126 C131 130.6(2) . . . . ?
C101 N101 C106 C105 -132.8(2) . . . . ?
C101 N101 C107 C108 176.86(18) . . . . ?
C102 N102 C103 C104 70.4(2) . . . . ?
C102 N102 C116 C117 -53.7(3) . . . . ?
C103 N102 C102 C101 -132.5(2) . . . . ?
C103 N102 C116 C117 -179.97(19) . . . . ?
C104 N103 C105 C106 71.4(2) . . . . ?
C104 N103 C125 C126 -57.4(2) . . . . ?
C105 N103 C104 C103 -132.7(2) . . . . ?
C105 N103 C125 C126 177.39(18) . . . . ?
C106 N101 C101 C102 70.0(2) . . . . ?
C106 N101 C107 C108 -57.1(3) . . . . ?
C107 N101 C101 C102 -163.75(18) . . . . ?
C107 N101 C106 C105 102.4(2) . . . . ?
C107 C108 C109 O101 3.5(3) . . . 2_655 ?
C107 C108 C109 C110 -176.2(2) . . . . ?
C107 C108 C113 C112 173.1(2) . . . . ?
C108 C109 C110 O102 -178.0(2) . . . . ?
C108 C109 C110 C111 3.4(3) . . . . ?
C109 C108 C113 C112 0.1(4) . . . . ?
C109 C110 C111 C112 -0.5(4) . . . . ?
C110 C111 C112 C113 -2.6(4) . . . . ?
C110 C111 C112 C114 174.5(2) . . . . ?
C111 C112 C113 C108 2.8(4) . . . . ?
C113 C108 C109 O101 176.5(2) . . . 2_655 ?
C113 C108 C109 C110 -3.2(3) . . . . ?
C114 C112 C113 C108 -174.2(2) . . . . ?
C115 O102 C110 C109 -175.2(2) . . . . ?
C115 O102 C110 C111 3.2(4) . . . . ?
C116 N102 C102 C101 103.2(2) . . . . ?
C116 N102 C103 C104 -163.32(19) . . . . ?
C116 C117 C118 O103 3.0(3) . . . . ?
C116 C117 C118 C119 -178.5(2) . . . . ?
C116 C117 C122 C121 174.1(2) . . . . ?
C117 C118 C119 O104 -175.7(2) . . . . ?
C117 C118 C119 C120 5.4(3) . . . . ?
C118 C117 C122 C121 -0.2(4) . . . . ?
C118 C119 C120 C121 -2.1(3) . . . . ?
C119 C120 C121 C122 -2.3(3) . . . . ?
C119 C120 C121 C123 174.9(2) . . . . ?
C120 C121 C122 C117 3.5(4) . . . . ?
C122 C117 C118 O103 177.2(2) . . . . ?
C122 C117 C118 C119 -4.2(3) . . . . ?
C123 C121 C122 C117 -173.8(2) . . . . ?
C124 O104 C119 C118 175.0(2) . . . . ?
C124 O104 C119 C120 -6.1(3) . . . . ?
C125 N103 C104 C103 103.7(2) . . . . ?
C125 N103 C105 C106 -163.07(18) . . . . ?
C125 C126 C127 O105 5.7(3) . . . . ?
C125 C126 C127 C128 -173.6(2) . . . . ?
C125 C126 C131 C130 173.0(2) . . . . ?
C126 C127 C128 O106 180.00(19) . . . . ?
C126 C127 C128 C129 1.2(3) . . . . ?
C127 C126 C131 C130 -0.2(3) . . . . ?
C127 C128 C129 C130 -1.0(3) . . . . ?
C128 C129 C130 C131 0.3(4) . . . . ?
C128 C129 C130 C132 179.1(2) . . . . ?
C129 C130 C131 C126 0.4(4) . . . . ?
C131 C126 C127 O105 178.7(2) . . . . ?
C131 C126 C127 C128 -0.5(3) . . . . ?
C132 C130 C131 C126 -178.5(2) . . . . ?
C133 O106 C128 C127 -177.0(2) . . . . ?
C133 O106 C128 C129 1.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co_mg58_sq
_database_code_depnum_ccdc_archive 'CCDC 1458674'
_audit_update_record             
;
2016-04-04 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_audit_creation_date             
;
'Fri Nov 14 11:10:25 2014'
;

_audit_block_code                co_mg58
_audit_block_refno               2161
_audit_block_usercomment         'MG400, irregular, colourless'

# start Validation Reply Form
_vrf_PLAT430_co_mg58_sq          
;
PROBLEM: Short Inter D...A Contact  O53    ..  O53     ..       2.60 Ang.  
RESPONSE: RESPONSE: O51 through O54 are part of disordered perchlorate ion
(disorder not resolved).
;
# end Validation Reply Form


_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C66 H84 La N6 Ni2 O12, 2(Cl O4)'
_chemical_formula_sum            'C66 H84 Cl2 La N6 Ni2 O20'
_chemical_formula_weight         1608.62
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C66 H84 Cl La Ni2 N6 O16'
_chemical_oxdiff_usercomment     'MG400, irregular, colourless'
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'
La La -0.2871 2.4523 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_h-m   'P n n a'
_symmetry_int_tables_number      52
_chemical_absolute_configuration .

_space_group_name_Hall           '-P 2a 2bc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.90542(15)
_cell_length_b                   25.5630(3)
_cell_length_c                   22.9782(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7580.53(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    60459
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      28.6890
_cell_measurement_theta_min      3.6280
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3316
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            257031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.007
_diffrn_reflns_theta_min         3.256
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -8.00   89.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   77.0000   30.0000 194

#__ type_ start__ end____ width___ exp.time_
  2 omega   -2.00   24.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -57.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega   -5.00   86.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   77.0000 -150.0000 182

#__ type_ start__ end____ width___ exp.time_
  4 omega    0.00   77.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   57.0000  150.0000 154

#__ type_ start__ end____ width___ exp.time_
  5 omega   -1.00   87.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   57.0000  -30.0000 176

#__ type_ start__ end____ width___ exp.time_
  6 omega   14.00   49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
  7 omega  -42.00   48.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000  -90.0000 180

#__ type_ start__ end____ width___ exp.time_
  8 omega  -48.00   48.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000    0.0000 192

#__ type_ start__ end____ width___ exp.time_
  9 omega  -39.00   49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000 -180.0000 176

#__ type_ start__ end____ width___ exp.time_
 10 omega  -46.00   49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000   90.0000 190

#__ type_ start__ end____ width___ exp.time_
 11 omega   22.00   49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
 12 omega   23.00   49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega   23.00   49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 14 omega   -7.00   91.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   38.0000 -180.0000 196

#__ type_ start__ end____ width___ exp.time_
 15 omega  -50.00   40.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -57.0000 -180.0000 180

#__ type_ start__ end____ width___ exp.time_
 16 omega  -50.00   40.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -57.0000   30.0000 180

#__ type_ start__ end____ width___ exp.time_
 17 omega   -3.00   87.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   57.0000  -30.0000 180

#__ type_ start__ end____ width___ exp.time_
 18 omega  -50.00   40.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -57.0000  -90.0000 180

#__ type_ start__ end____ width___ exp.time_
 19 omega   -3.00   87.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   57.0000 -150.0000 180

#__ type_ start__ end____ width___ exp.time_
 20 omega  -12.00   89.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   77.0000   60.0000 202

#__ type_ start__ end____ width___ exp.time_
 21 omega  -52.00   49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000    0.0000 202

#__ type_ start__ end____ width___ exp.time_
 22 omega   -3.00   36.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   57.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
 23 omega  -50.00   40.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -57.0000   90.0000 180

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0237893000
_diffrn_orient_matrix_UB_12      -0.0200729000
_diffrn_orient_matrix_UB_13      -0.0165980000
_diffrn_orient_matrix_UB_21      -0.0473413000
_diffrn_orient_matrix_UB_22      -0.0043371000
_diffrn_orient_matrix_UB_23      -0.0149058000
_diffrn_orient_matrix_UB_31      0.0145961000
_diffrn_orient_matrix_UB_32      0.0186695000
_diffrn_orient_matrix_UB_33      -0.0213284000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8466
_reflns_number_total             9906
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file,
 see _platon_squeeze_.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         2.577
_refine_diff_density_min         -1.949
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         9906
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.106
_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)+(0.0894P)²+26.7652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-O53 \\sim Cl1-O54 \\sim Cl1-O52 \\sim Cl1-O51
 with sigma of 0.01
 O51-O52 \\sim O51-O53 \\sim O51-O54 \\sim O52-O53 \\sim O52-O54 \\sim O53-O54
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O53, Cl1, O52, O51, O54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C116(H11G,H11H), C125(H12G,H12H)
4.b Aromatic/amide H refined with riding coordinates:
 C111(H111), C113(H113), C120(H120), C122(H122), C129(H129), C131(H131)
4.c Idealised Me refined as rotating group:
 C114(H11A,H11B,H11C), C115(H11D,H11E,H11F), C123(H12A,H12B,H12C), C124(H12D,
 H12E,H12F), C132(H13A,H13B,H13C), C133(H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
La La 0.70314(2) 0.2500 0.2500 0.02500(11) Uani 1 2 d S T P . .
Ni1 Ni 0.69092(3) 0.32280(2) 0.36269(2) 0.02138(13) Uani 1 1 d . . . . .
O101 O 0.7377(2) 0.33925(11) 0.27809(12) 0.0282(6) Uani 1 1 d . . . . .
O102 O 0.7095(2) 0.37610(12) 0.17337(13) 0.0345(7) Uani 1 1 d . . . . .
O103 O 0.7739(2) 0.25487(11) 0.34940(13) 0.0302(6) Uani 1 1 d . . . . .
O104 O 0.9437(3) 0.20536(16) 0.3222(2) 0.0682(13) Uani 1 1 d . . . . .
O105 O 0.5771(2) 0.28032(11) 0.31965(12) 0.0266(5) Uani 1 1 d . . . . .
O106 O 0.4583(3) 0.19683(13) 0.31869(15) 0.0408(7) Uani 1 1 d . . . . .
N101 N 0.8036(2) 0.37284(13) 0.39572(15) 0.0267(7) Uani 1 1 d . . . . .
N102 N 0.6640(3) 0.30398(13) 0.44987(14) 0.0282(7) Uani 1 1 d . . . . .
N103 N 0.5888(2) 0.38405(12) 0.37792(14) 0.0251(6) Uani 1 1 d . . . . .
C101 C 0.8358(3) 0.34862(17) 0.45101(18) 0.0318(8) Uani 1 1 d . . . . .
H10A H 0.8770 0.3741 0.4738 0.038 Uiso 1 1 calc R . . . .
H10B H 0.8804 0.3180 0.4427 0.038 Uiso 1 1 calc R . . . .
C102 C 0.7423(3) 0.33103(17) 0.48711(17) 0.0324(9) Uani 1 1 d . . . . .
H10C H 0.7657 0.3070 0.5182 0.039 Uiso 1 1 calc R . . . .
H10D H 0.7100 0.3619 0.5058 0.039 Uiso 1 1 calc R . . . .
C103 C 0.5580(3) 0.32372(16) 0.46150(18) 0.0309(8) Uani 1 1 d . . . . .
H10E H 0.5445 0.3233 0.5039 0.037 Uiso 1 1 calc R . . . .
H10F H 0.5066 0.3006 0.4425 0.037 Uiso 1 1 calc R . . . .
C104 C 0.5461(3) 0.37962(16) 0.43828(18) 0.0310(8) Uani 1 1 d . . . . .
H10G H 0.4719 0.3894 0.4381 0.037 Uiso 1 1 calc R . . . .
H10H H 0.5831 0.4042 0.4643 0.037 Uiso 1 1 calc R . . . .
C105 C 0.6537(3) 0.43128(15) 0.37115(18) 0.0293(8) Uani 1 1 d . . . . .
H10I H 0.6153 0.4622 0.3854 0.035 Uiso 1 1 calc R . . . .
H10J H 0.6695 0.4368 0.3294 0.035 Uiso 1 1 calc R . . . .
C106 C 0.7555(3) 0.42554(15) 0.40549(18) 0.0301(8) Uani 1 1 d . . . . .
H10K H 0.8046 0.4531 0.3932 0.036 Uiso 1 1 calc R . . . .
H10L H 0.7414 0.4303 0.4475 0.036 Uiso 1 1 calc R . . . .
C107 C 0.8941(3) 0.37626(16) 0.35607(18) 0.0292(8) Uani 1 1 d . . . . .
H10M H 0.9208 0.3405 0.3490 0.035 Uiso 1 1 calc R . . . .
H10N H 0.9496 0.3963 0.3757 0.035 Uiso 1 1 calc R . . . .
C108 C 0.8714(3) 0.40146(15) 0.29875(18) 0.0279(8) Uani 1 1 d . . . . .
C109 C 0.7963(3) 0.37951(16) 0.26214(18) 0.0267(8) Uani 1 1 d . . . . .
C110 C 0.7827(3) 0.40177(16) 0.20645(18) 0.0295(8) Uani 1 1 d . . . . .
C111 C 0.8397(3) 0.44422(16) 0.18888(19) 0.0330(9) Uani 1 1 d . . . . .
H111 H 0.8296 0.4584 0.1511 0.040 Uiso 1 1 calc R . . . .
C112 C 0.9129(3) 0.46691(16) 0.2264(2) 0.0332(9) Uani 1 1 d . . . . .
C113 C 0.9273(3) 0.44556(16) 0.28004(19) 0.0323(9) Uani 1 1 d . . . . .
H113 H 0.9764 0.4609 0.3056 0.039 Uiso 1 1 calc R . . . .
C114 C 0.9717(4) 0.51572(19) 0.2073(2) 0.0467(12) Uani 1 1 d . . . . .
H11A H 0.9960 0.5112 0.1672 0.070 Uiso 1 1 calc GR . . . .
H11B H 1.0313 0.5212 0.2331 0.070 Uiso 1 1 calc GR . . . .
H11C H 0.9257 0.5461 0.2094 0.070 Uiso 1 1 calc GR . . . .
C115 C 0.6968(4) 0.3938(2) 0.1152(2) 0.0446(11) Uani 1 1 d . . . . .
H11D H 0.7627 0.3904 0.0943 0.067 Uiso 1 1 calc GR . . . .
H11E H 0.6752 0.4305 0.1154 0.067 Uiso 1 1 calc GR . . . .
H11F H 0.6439 0.3726 0.0958 0.067 Uiso 1 1 calc GR . . . .
C116 C 0.6666(4) 0.24618(17) 0.4581(2) 0.0360(9) Uani 1 1 d . . . . .
H11G H 0.6159 0.2299 0.4313 0.043 Uiso 1 1 calc R . . . .
H11H H 0.6450 0.2379 0.4984 0.043 Uiso 1 1 calc R . . . .
C117 C 0.7719(4) 0.22267(17) 0.44718(19) 0.0365(10) Uani 1 1 d . . . . .
C118 C 0.8164(3) 0.22694(16) 0.3914(2) 0.0320(9) Uani 1 1 d . . . . .
C119 C 0.9106(4) 0.20011(19) 0.3802(3) 0.0497(13) Uani 1 1 d . . . . .
C120 C 0.9572(5) 0.1717(2) 0.4226(4) 0.070(2) Uani 1 1 d . . . . .
H120 H 1.0192 0.1533 0.4140 0.084 Uiso 1 1 calc R . . . .
C121 C 0.9169(6) 0.1691(2) 0.4779(4) 0.077(3) Uani 1 1 d . . . . .
C122 C 0.8238(6) 0.1944(2) 0.4902(3) 0.0596(17) Uani 1 1 d . . . . .
H122 H 0.7954 0.1925 0.5283 0.072 Uiso 1 1 calc R . . . .
C123 C 0.9714(8) 0.1384(3) 0.5252(4) 0.116(4) Uani 1 1 d . . . . .
H12A H 0.9470 0.1020 0.5247 0.174 Uiso 1 1 calc GR . . . .
H12B H 0.9560 0.1540 0.5631 0.174 Uiso 1 1 calc GR . . . .
H12C H 1.0463 0.1391 0.5184 0.174 Uiso 1 1 calc GR . . . .
C124 C 1.0268(5) 0.1708(3) 0.3054(5) 0.096(3) Uani 1 1 d . . . . .
H12D H 1.0574 0.1831 0.2689 0.144 Uiso 1 1 calc GR . . . .
H12E H 0.9995 0.1354 0.3001 0.144 Uiso 1 1 calc GR . . . .
H12F H 1.0798 0.1705 0.3359 0.144 Uiso 1 1 calc GR . . . .
C125 C 0.5040(3) 0.38416(16) 0.33372(18) 0.0302(8) Uani 1 1 d . . . . .
H12G H 0.5351 0.3852 0.2943 0.036 Uiso 1 1 calc R . . . .
H12H H 0.4619 0.4162 0.3387 0.036 Uiso 1 1 calc R . . . .
C126 C 0.4342(3) 0.33695(16) 0.33815(17) 0.0279(8) Uani 1 1 d . . . . .
C127 C 0.4762(3) 0.28731(15) 0.32847(16) 0.0254(7) Uani 1 1 d . . . . .
C128 C 0.4103(3) 0.24360(17) 0.32901(18) 0.0312(8) Uani 1 1 d . . . . .
C129 C 0.3046(3) 0.24966(19) 0.3395(2) 0.0380(10) Uani 1 1 d . . . . .
H129 H 0.2606 0.2199 0.3392 0.046 Uiso 1 1 calc R . . . .
C130 C 0.2632(3) 0.2987(2) 0.3504(2) 0.0391(10) Uani 1 1 d . . . . .
C131 C 0.3283(3) 0.34214(19) 0.3500(2) 0.0354(9) Uani 1 1 d . . . . .
H131 H 0.3004 0.3758 0.3578 0.042 Uiso 1 1 calc R . . . .
C132 C 0.1486(4) 0.3053(3) 0.3619(3) 0.0541(14) Uani 1 1 d . . . . .
H13A H 0.1103 0.3018 0.3253 0.081 Uiso 1 1 calc GR . . . .
H13B H 0.1359 0.3400 0.3785 0.081 Uiso 1 1 calc GR . . . .
H13C H 0.1255 0.2784 0.3894 0.081 Uiso 1 1 calc GR . . . .
C133 C 0.3942(5) 0.1519(2) 0.3118(3) 0.0535(14) Uani 1 1 d . . . . .
H13D H 0.3459 0.1575 0.2795 0.080 Uiso 1 1 calc GR . . . .
H13E H 0.3551 0.1458 0.3478 0.080 Uiso 1 1 calc GR . . . .
H13F H 0.4376 0.1213 0.3035 0.080 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.6219(3) 0.48354(8) 0.56712(11) 0.1166(10) Uani 1 1 d D U . . .
O51 O 0.5142(5) 0.4760(3) 0.5669(4) 0.161(3) Uani 1 1 d D U . . .
O52 O 0.6621(6) 0.4349(2) 0.5686(3) 0.119(2) Uani 1 1 d D U . . .
O53 O 0.6536(9) 0.5145(4) 0.6141(4) 0.233(5) Uani 1 1 d D U . . .
O54 O 0.6522(9) 0.5093(5) 0.5160(4) 0.225(5) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La Ni1 3.1925(4) 3 ?
La Ni1 3.1925(4) . ?
La O101 2.413(3) 3 ?
La O101 2.413(3) . ?
La O103 2.463(3) . ?
La O103 2.463(3) 3 ?
La O105 2.410(3) 3 ?
La O105 2.410(3) . ?
Ni1 O101 2.079(3) . ?
Ni1 O103 2.063(3) . ?
Ni1 O105 2.078(3) . ?
Ni1 N101 2.080(3) . ?
Ni1 N102 2.089(3) . ?
Ni1 N103 2.076(3) . ?
O101 C109 1.328(5) . ?
O102 C110 1.379(5) . ?
O102 C115 1.420(6) . ?
O103 C118 1.320(5) . ?
O104 C119 1.407(8) . ?
O104 C124 1.441(7) . ?
O105 C127 1.329(4) . ?
O106 C128 1.367(5) . ?
O106 C133 1.425(6) . ?
N101 C101 1.473(5) . ?
N101 C106 1.500(5) . ?
N101 C107 1.485(5) . ?
N102 C102 1.493(5) . ?
N102 C103 1.483(5) . ?
N102 C116 1.490(5) . ?
N103 C104 1.497(5) . ?
N103 C105 1.478(5) . ?
N103 C125 1.493(5) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.532(6) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.533(6) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.539(6) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C107 C108 1.495(6) . ?
C108 C109 1.401(5) . ?
C108 C113 1.405(6) . ?
C109 C110 1.411(6) . ?
C110 C111 1.372(6) . ?
C111 H111 0.9500 . ?
C111 C112 1.404(6) . ?
C112 C113 1.362(7) . ?
C112 C114 1.525(6) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C116 C117 1.507(7) . ?
C117 C118 1.409(7) . ?
C117 C122 1.395(7) . ?
C118 C119 1.419(6) . ?
C119 C120 1.356(9) . ?
C120 H120 0.9500 . ?
C120 C121 1.373(11) . ?
C121 C122 1.395(10) . ?
C121 C123 1.514(8) . ?
C122 H122 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C125 C126 1.509(6) . ?
C126 C127 1.398(6) . ?
C126 C131 1.400(5) . ?
C127 C128 1.404(6) . ?
C128 C129 1.394(6) . ?
C129 H129 0.9500 . ?
C129 C130 1.387(7) . ?
C130 C131 1.392(7) . ?
C130 C132 1.511(6) . ?
C131 H131 0.9500 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
Cl1 O51 1.403(6) . ?
Cl1 O52 1.348(5) . ?
Cl1 O53 1.400(7) . ?
Cl1 O54 1.403(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni1 La Ni1 174.336(19) 3 . ?
O101 La Ni1 40.62(6) 3 3 ?
O101 La Ni1 40.62(6) . . ?
O101 La Ni1 141.01(7) 3 . ?
O101 La Ni1 141.01(7) . 3 ?
O101 La O101 158.67(14) 3 . ?
O101 La O103 103.14(9) 3 . ?
O101 La O103 68.62(9) 3 3 ?
O101 La O103 103.14(9) . 3 ?
O101 La O103 68.62(9) . . ?
O103 La Ni1 143.12(6) 3 . ?
O103 La Ni1 40.24(6) . . ?
O103 La Ni1 143.12(6) . 3 ?
O103 La Ni1 40.24(6) 3 3 ?
O103 La O103 136.48(14) . 3 ?
O105 La Ni1 133.83(6) 3 . ?
O105 La Ni1 40.60(6) . . ?
O105 La Ni1 133.83(6) . 3 ?
O105 La Ni1 40.60(6) 3 3 ?
O105 La O101 69.10(9) . . ?
O105 La O101 127.34(9) . 3 ?
O105 La O101 127.34(9) 3 . ?
O105 La O101 69.10(9) 3 3 ?
O105 La O103 67.56(9) . . ?
O105 La O103 151.92(10) . 3 ?
O105 La O103 67.56(9) 3 3 ?
O105 La O103 151.92(10) 3 . ?
O105 La O105 95.07(12) 3 . ?
O101 Ni1 La 49.09(8) . . ?
O101 Ni1 N101 90.79(12) . . ?
O101 Ni1 N102 172.55(13) . . ?
O103 Ni1 La 50.48(8) . . ?
O103 Ni1 O101 83.17(12) . . ?
O103 Ni1 O105 81.76(11) . . ?
O103 Ni1 N101 102.06(12) . . ?
O103 Ni1 N102 91.97(12) . . ?
O103 Ni1 N103 171.60(13) . . ?
O105 Ni1 La 49.02(7) . . ?
O105 Ni1 O101 82.31(11) . . ?
O105 Ni1 N101 171.71(13) . . ?
O105 Ni1 N102 102.63(13) . . ?
N101 Ni1 La 128.32(9) . . ?
N101 Ni1 N102 84.70(14) . . ?
N102 Ni1 La 130.67(9) . . ?
N103 Ni1 La 127.42(9) . . ?
N103 Ni1 O101 100.92(12) . . ?
N103 Ni1 O105 91.46(12) . . ?
N103 Ni1 N101 85.31(13) . . ?
N103 Ni1 N102 84.64(13) . . ?
Ni1 O101 La 90.29(10) . . ?
C109 O101 La 139.8(2) . . ?
C109 O101 Ni1 125.5(2) . . ?
C110 O102 C115 116.5(4) . . ?
Ni1 O103 La 89.28(11) . . ?
C118 O103 La 143.6(2) . . ?
C118 O103 Ni1 124.3(3) . . ?
C119 O104 C124 114.9(6) . . ?
Ni1 O105 La 90.38(10) . . ?
C127 O105 La 143.7(2) . . ?
C127 O105 Ni1 123.3(2) . . ?
C128 O106 C133 117.5(4) . . ?
C101 N101 Ni1 104.7(3) . . ?
C101 N101 C106 111.4(3) . . ?
C101 N101 C107 109.4(3) . . ?
C106 N101 Ni1 108.5(2) . . ?
C107 N101 Ni1 111.3(2) . . ?
C107 N101 C106 111.4(3) . . ?
C102 N102 Ni1 109.3(3) . . ?
C103 N102 Ni1 104.3(2) . . ?
C103 N102 C102 111.3(3) . . ?
C103 N102 C116 109.6(3) . . ?
C116 N102 Ni1 110.2(2) . . ?
C116 N102 C102 111.8(3) . . ?
C104 N103 Ni1 109.4(2) . . ?
C105 N103 Ni1 103.8(2) . . ?
C105 N103 C104 111.6(3) . . ?
C105 N103 C125 110.0(3) . . ?
C125 N103 Ni1 110.6(2) . . ?
C125 N103 C104 111.1(3) . . ?
N101 C101 H10A 109.3 . . ?
N101 C101 H10B 109.3 . . ?
N101 C101 C102 111.6(3) . . ?
H10A C101 H10B 108.0 . . ?
C102 C101 H10A 109.3 . . ?
C102 C101 H10B 109.3 . . ?
N102 C102 C101 111.0(3) . . ?
N102 C102 H10C 109.4 . . ?
N102 C102 H10D 109.4 . . ?
C101 C102 H10C 109.4 . . ?
C101 C102 H10D 109.4 . . ?
H10C C102 H10D 108.0 . . ?
N102 C103 H10E 109.6 . . ?
N102 C103 H10F 109.6 . . ?
N102 C103 C104 110.3(3) . . ?
H10E C103 H10F 108.1 . . ?
C104 C103 H10E 109.6 . . ?
C104 C103 H10F 109.6 . . ?
N103 C104 C103 110.9(3) . . ?
N103 C104 H10G 109.5 . . ?
N103 C104 H10H 109.5 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 108.1 . . ?
N103 C105 H10I 109.5 . . ?
N103 C105 H10J 109.5 . . ?
N103 C105 C106 110.6(3) . . ?
H10I C105 H10J 108.1 . . ?
C106 C105 H10I 109.5 . . ?
C106 C105 H10J 109.5 . . ?
N101 C106 C105 111.2(3) . . ?
N101 C106 H10K 109.4 . . ?
N101 C106 H10L 109.4 . . ?
C105 C106 H10K 109.4 . . ?
C105 C106 H10L 109.4 . . ?
H10K C106 H10L 108.0 . . ?
N101 C107 H10M 108.7 . . ?
N101 C107 H10N 108.7 . . ?
N101 C107 C108 114.3(3) . . ?
H10M C107 H10N 107.6 . . ?
C108 C107 H10M 108.7 . . ?
C108 C107 H10N 108.7 . . ?
C109 C108 C107 119.5(4) . . ?
C109 C108 C113 119.5(4) . . ?
C113 C108 C107 121.0(4) . . ?
O101 C109 C108 122.6(4) . . ?
O101 C109 C110 119.5(4) . . ?
C108 C109 C110 117.9(4) . . ?
O102 C110 C109 113.1(4) . . ?
C111 C110 O102 125.6(4) . . ?
C111 C110 C109 121.3(4) . . ?
C110 C111 H111 119.8 . . ?
C110 C111 C112 120.5(4) . . ?
C112 C111 H111 119.8 . . ?
C111 C112 C114 119.8(4) . . ?
C113 C112 C111 118.8(4) . . ?
C113 C112 C114 121.3(4) . . ?
C108 C113 H113 119.0 . . ?
C112 C113 C108 121.9(4) . . ?
C112 C113 H113 119.0 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O102 C115 H11D 109.5 . . ?
O102 C115 H11E 109.5 . . ?
O102 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
N102 C116 H11G 108.9 . . ?
N102 C116 H11H 108.9 . . ?
N102 C116 C117 113.2(4) . . ?
H11G C116 H11H 107.7 . . ?
C117 C116 H11G 108.9 . . ?
C117 C116 H11H 108.9 . . ?
C118 C117 C116 119.2(4) . . ?
C122 C117 C116 121.4(5) . . ?
C122 C117 C118 119.3(5) . . ?
O103 C118 C117 122.5(4) . . ?
O103 C118 C119 119.0(5) . . ?
C117 C118 C119 118.4(4) . . ?
O104 C119 C118 112.7(5) . . ?
C120 C119 O104 126.7(5) . . ?
C120 C119 C118 120.6(6) . . ?
C119 C120 H120 119.2 . . ?
C119 C120 C121 121.5(6) . . ?
C121 C120 H120 119.2 . . ?
C120 C121 C122 119.4(5) . . ?
C120 C121 C123 120.9(8) . . ?
C122 C121 C123 119.6(8) . . ?
C117 C122 H122 119.7 . . ?
C121 C122 C117 120.6(6) . . ?
C121 C122 H122 119.7 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
O104 C124 H12D 109.5 . . ?
O104 C124 H12E 109.5 . . ?
O104 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
N103 C125 H12G 109.0 . . ?
N103 C125 H12H 109.0 . . ?
N103 C125 C126 113.0(3) . . ?
H12G C125 H12H 107.8 . . ?
C126 C125 H12G 109.0 . . ?
C126 C125 H12H 109.0 . . ?
C127 C126 C125 118.9(3) . . ?
C127 C126 C131 119.7(4) . . ?
C131 C126 C125 121.3(4) . . ?
O105 C127 C126 121.7(3) . . ?
O105 C127 C128 119.2(4) . . ?
C126 C127 C128 119.1(4) . . ?
O106 C128 C127 114.8(4) . . ?
O106 C128 C129 124.8(4) . . ?
C129 C128 C127 120.4(4) . . ?
C128 C129 H129 119.7 . . ?
C130 C129 C128 120.6(4) . . ?
C130 C129 H129 119.7 . . ?
C129 C130 C131 119.1(4) . . ?
C129 C130 C132 120.6(4) . . ?
C131 C130 C132 120.2(5) . . ?
C126 C131 H131 119.5 . . ?
C130 C131 C126 121.0(4) . . ?
C130 C131 H131 119.5 . . ?
C130 C132 H13A 109.5 . . ?
C130 C132 H13B 109.5 . . ?
C130 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
O106 C133 H13D 109.5 . . ?
O106 C133 H13E 109.5 . . ?
O106 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
O52 Cl1 O51 104.8(5) . . ?
O52 Cl1 O53 112.9(6) . . ?
O52 Cl1 O54 110.3(6) . . ?
O53 Cl1 O51 111.7(6) . . ?
O53 Cl1 O54 107.4(7) . . ?
O54 Cl1 O51 109.8(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La O101 C109 C108 -118.1(4) . . . . ?
La O101 C109 C110 62.4(5) . . . . ?
La O103 C118 C117 -120.8(4) . . . . ?
La O103 C118 C119 59.3(6) . . . . ?
La O105 C127 C126 -117.9(4) . . . . ?
La O105 C127 C128 63.2(6) . . . . ?
Ni1 O101 C109 C108 30.5(5) . . . . ?
Ni1 O101 C109 C110 -149.0(3) . . . . ?
Ni1 O103 C118 C117 33.1(6) . . . . ?
Ni1 O103 C118 C119 -146.9(3) . . . . ?
Ni1 O105 C127 C126 37.3(5) . . . . ?
Ni1 O105 C127 C128 -141.7(3) . . . . ?
Ni1 N101 C101 C102 -45.8(3) . . . . ?
Ni1 N101 C106 C105 -18.2(4) . . . . ?
Ni1 N101 C107 C108 66.2(4) . . . . ?
Ni1 N102 C102 C101 -18.4(4) . . . . ?
Ni1 N102 C103 C104 -47.2(4) . . . . ?
Ni1 N102 C116 C117 65.8(4) . . . . ?
Ni1 N103 C104 C103 -20.3(4) . . . . ?
Ni1 N103 C105 C106 -47.8(3) . . . . ?
Ni1 N103 C125 C126 66.0(4) . . . . ?
O101 C109 C110 O102 -2.6(5) . . . . ?
O101 C109 C110 C111 178.3(4) . . . . ?
O102 C110 C111 C112 -179.5(4) . . . . ?
O103 C118 C119 O104 -3.2(6) . . . . ?
O103 C118 C119 C120 178.9(4) . . . . ?
O104 C119 C120 C121 -179.3(5) . . . . ?
O105 C127 C128 O106 -1.5(5) . . . . ?
O105 C127 C128 C129 178.5(4) . . . . ?
O106 C128 C129 C130 179.0(4) . . . . ?
N101 C101 C102 N102 44.2(4) . . . . ?
N101 C107 C108 C109 -59.5(5) . . . . ?
N101 C107 C108 C113 123.1(4) . . . . ?
N102 C103 C104 N103 46.4(4) . . . . ?
N102 C116 C117 C118 -62.1(5) . . . . ?
N102 C116 C117 C122 121.3(5) . . . . ?
N103 C105 C106 N101 45.6(4) . . . . ?
N103 C125 C126 C127 -63.0(5) . . . . ?
N103 C125 C126 C131 119.0(4) . . . . ?
C101 N101 C106 C105 -132.9(4) . . . . ?
C101 N101 C107 C108 -178.6(3) . . . . ?
C102 N102 C103 C104 70.6(4) . . . . ?
C102 N102 C116 C117 -56.1(5) . . . . ?
C103 N102 C102 C101 -133.1(4) . . . . ?
C103 N102 C116 C117 -179.9(3) . . . . ?
C104 N103 C105 C106 70.0(4) . . . . ?
C104 N103 C125 C126 -55.7(4) . . . . ?
C105 N103 C104 C103 -134.7(4) . . . . ?
C105 N103 C125 C126 -179.9(3) . . . . ?
C106 N101 C101 C102 71.3(4) . . . . ?
C106 N101 C107 C108 -55.0(4) . . . . ?
C107 N101 C101 C102 -165.1(3) . . . . ?
C107 N101 C106 C105 104.7(4) . . . . ?
C107 C108 C109 O101 5.5(6) . . . . ?
C107 C108 C109 C110 -174.9(3) . . . . ?
C107 C108 C113 C112 175.3(4) . . . . ?
C108 C109 C110 O102 177.9(3) . . . . ?
C108 C109 C110 C111 -1.2(6) . . . . ?
C109 C108 C113 C112 -2.1(6) . . . . ?
C109 C110 C111 C112 -0.4(6) . . . . ?
C110 C111 C112 C113 0.9(6) . . . . ?
C110 C111 C112 C114 -176.9(4) . . . . ?
C111 C112 C113 C108 0.4(6) . . . . ?
C113 C108 C109 O101 -177.1(4) . . . . ?
C113 C108 C109 C110 2.4(6) . . . . ?
C114 C112 C113 C108 178.1(4) . . . . ?
C115 O102 C110 C109 -175.5(4) . . . . ?
C115 O102 C110 C111 3.6(6) . . . . ?
C116 N102 C102 C101 104.0(4) . . . . ?
C116 N102 C103 C104 -165.2(3) . . . . ?
C116 C117 C118 O103 6.4(6) . . . . ?
C116 C117 C118 C119 -173.7(4) . . . . ?
C116 C117 C122 C121 174.3(5) . . . . ?
C117 C118 C119 O104 176.9(4) . . . . ?
C117 C118 C119 C120 -1.0(7) . . . . ?
C118 C117 C122 C121 -2.3(8) . . . . ?
C118 C119 C120 C121 -1.7(8) . . . . ?
C119 C120 C121 C122 2.4(9) . . . . ?
C119 C120 C121 C123 -178.4(6) . . . . ?
C120 C121 C122 C117 -0.4(9) . . . . ?
C122 C117 C118 O103 -177.0(4) . . . . ?
C122 C117 C118 C119 2.9(7) . . . . ?
C123 C121 C122 C117 -179.6(6) . . . . ?
C124 O104 C119 C118 -168.2(4) . . . . ?
C124 O104 C119 C120 9.6(8) . . . . ?
C125 N103 C104 C103 102.1(4) . . . . ?
C125 N103 C105 C106 -166.2(3) . . . . ?
C125 C126 C127 O105 4.9(6) . . . . ?
C125 C126 C127 C128 -176.1(4) . . . . ?
C125 C126 C131 C130 176.0(4) . . . . ?
C126 C127 C128 O106 179.5(4) . . . . ?
C126 C127 C128 C129 -0.5(6) . . . . ?
C127 C126 C131 C130 -2.1(6) . . . . ?
C127 C128 C129 C130 -1.0(7) . . . . ?
C128 C129 C130 C131 0.9(7) . . . . ?
C128 C129 C130 C132 -179.9(5) . . . . ?
C129 C130 C131 C126 0.6(7) . . . . ?
C131 C126 C127 O105 -177.0(4) . . . . ?
C131 C126 C127 C128 2.0(6) . . . . ?
C132 C130 C131 C126 -178.6(4) . . . . ?
C133 O106 C128 C127 -172.8(4) . . . . ?
C133 O106 C128 C129 7.3(7) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-12 -3 24 0.0651 -11.9877 -2.9963 23.9810 -0.6231 0.2231 -0.7424
-4 -35 2 0.1297 -3.9946 -34.9641 1.9904 0.5738 0.3111 -0.7535
1 -31 16 0.1197 0.9997 -30.9708 15.9819 0.3802 -0.1512 -0.9045
-7 33 -4 0.1000 -6.9937 32.9691 -3.9906 -0.7619 0.2476 0.5986
2 -6 -32 0.0521 1.9987 -5.9913 -31.9784 0.6986 0.4080 0.5994
-2 9 31 0.0738 -1.9988 8.9884 30.9798 -0.7422 -0.4061 -0.5221
-17 -2 -11 0.0766 -16.9818 -1.9926 -10.9946 -0.1815 0.9765 -0.0506
-5 -26 21 0.1000 -4.9942 -25.9747 20.9788 0.0544 0.0364 -1.0053
-3 0 32 0.0659 -2.9974 -0.0024 31.9770 -0.6020 -0.3347 -0.7258
16 -2 15 0.0816 15.9829 -2.0035 14.9907 0.1716 -0.9714 -0.1238
-3 36 -3 0.0973 -3.0149 35.9761 -2.9739 -0.7445 0.0310 0.6911
10 -6 -27 0.0674 10.0046 -5.9975 -27.0082 0.8067 -0.0450 0.6101
-9 -2 28 0.0527 -9.0015 -1.9972 28.0025 -0.6388 0.0174 -0.7659
-5 15 28 0.0686 -5.0117 14.9917 28.0156 -0.8852 -0.2454 -0.3908
1 36 1 0.0958 0.9821 35.9764 1.0271 -0.7158 -0.2178 0.6641
-16 -16 5 0.0868 -15.9856 -15.9894 4.9874 -0.1421 0.7518 -0.6382
7 10 28 0.0856 6.9847 9.9952 28.0130 -0.4994 -0.7916 -0.3089
7 -4 -30 0.0487 7.0059 -3.9990 -30.0075 0.7450 0.1330 0.6676
12 -27 2 0.1376 12.0063 -26.9820 1.9814 0.7943 -0.4809 -0.3708
-12 -27 -5 0.1126 -11.9798 -26.9827 -5.0222 0.3400 0.7590 -0.5715

_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            12.90666(12)
_cell_oxdiff_length_b            25.5567(3)
_cell_oxdiff_length_c            22.9816(2)
_cell_oxdiff_angle_alpha         89.9753(9)
_cell_oxdiff_angle_beta          89.9830(8)
_cell_oxdiff_angle_gamma         90.0113(9)
_cell_oxdiff_volume              7580.53(14)
_cell_oxdiff_measurement_reflns_used 60459
_diffrn_measurement_specimen_support 'polyimid foil'


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co_mg65_sq
_database_code_depnum_ccdc_archive 'CCDC 1458675'
_audit_update_record             
;
2016-04-04 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_audit_creation_date             
;
'Mon Oct 27 17:47:01 2014'
;

_audit_block_code                co_mg65
_audit_block_refno               2175
_audit_block_usercomment         'MG399, block, light violet'


# start Validation Reply Form
_vrf_PLAT430_co_mg65_sq          
;
PROBLEM: Short Inter D...A Contact  O51    ..  O54     ..       2.83 Ang.  
RESPONSE: O51 through O54 are part of disordered perchlorate ion
(disorder not resolved). 
;
# end Validation Reply Form


_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C66 H84 Ce N6 Ni2 O12, 2(Cl O4)'
_chemical_formula_sum            'C66 H84 Ce Cl2 N6 Ni2 O20'
_chemical_formula_weight         1609.83
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'light violet'
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C66 H84 Ce Cl N6 Ni2 O16'
_chemical_oxdiff_usercomment     'MG399, block, light violet'
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'
Ce Ce -0.2486 2.6331 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_h-m   'P n n a'
_symmetry_int_tables_number      52
_chemical_absolute_configuration .

_space_group_name_Hall           '-P 2a 2bc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.91505(16)
_cell_length_b                   25.5924(3)
_cell_length_c                   22.9435(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7583.44(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    49543
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      28.6770
_cell_measurement_theta_min      3.6250
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.114
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            196125
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.002
_diffrn_reflns_theta_min         3.254
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   16.00   50.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -79.0000   15.9486 68

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00   50.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -80.0000 -105.2519 120

#__ type_ start__ end____ width___ exp.time_
  3 omega  -47.00   50.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -79.0000 -144.5007 194

#__ type_ start__ end____ width___ exp.time_
  4 omega   22.00   50.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -80.0000  -57.5407 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  -11.00   85.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   77.0000  -90.0000 192

#__ type_ start__ end____ width___ exp.time_
  6 omega   -8.00   34.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   77.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   -3.00   40.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   57.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
  8 omega   18.00   85.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   57.0000    0.0000 134

#__ type_ start__ end____ width___ exp.time_
  9 omega   23.00   49.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
 10 omega   -7.00   80.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   38.0000  120.0000 174

#__ type_ start__ end____ width___ exp.time_
 11 omega  -52.00   49.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000   60.0000 202

#__ type_ start__ end____ width___ exp.time_
 12 omega   -2.00   76.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   57.0000 -150.0000 156

#__ type_ start__ end____ width___ exp.time_
 13 omega   -7.00   49.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 14 omega    6.00   50.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -80.0000 -161.9988 88

#__ type_ start__ end____ width___ exp.time_
 15 omega   21.00   49.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
 16 omega   26.00   91.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   19.0000 -180.0000 130

#__ type_ start__ end____ width___ exp.time_
 17 omega  -42.00   50.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -79.0000  139.6024 184

#__ type_ start__ end____ width___ exp.time_
 18 omega  -50.00   40.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -57.0000  120.0000 180

#__ type_ start__ end____ width___ exp.time_
 19 omega   -7.00   91.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   38.0000 -120.0000 196

#__ type_ start__ end____ width___ exp.time_
 20 omega  -54.00  -29.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -19.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
 21 omega   -7.00   91.00   0.5000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   38.0000   90.0000 196

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0474746000
_diffrn_orient_matrix_UB_12      0.0011577000
_diffrn_orient_matrix_UB_13      -0.0154781000
_diffrn_orient_matrix_UB_21      0.0191002000
_diffrn_orient_matrix_UB_22      -0.0185535000
_diffrn_orient_matrix_UB_23      -0.0202933000
_diffrn_orient_matrix_UB_31      -0.0199243000
_diffrn_orient_matrix_UB_32      -0.0205582000
_diffrn_orient_matrix_UB_33      0.0174491000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9123
_reflns_number_total             9830
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file,
 see _platon_squeeze_.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.932
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         9830
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0775
_refine_ls_restrained_S_all      1.244
_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)+(0.0488P)²+63.8246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.1823
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-O53 \\sim Cl1-O54 \\sim Cl1-O52 \\sim Cl1-O51
 with sigma of 0.01
 O51-O52 \\sim O51-O53 \\sim O51-O54 \\sim O52-O53 \\sim O52-O54 \\sim O53-O54
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O53, Cl1, O52, O51, O54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C116(H11G,H11H), C125(H12G,H12H)
4.b Aromatic/amide H refined with riding coordinates:
 C111(H111), C113(H113), C120(H120), C122(H122), C129(H129), C131(H131)
4.c Idealised Me refined as rotating group:
 C114(H11A,H11B,H11C), C115(H11D,H11E,H11F), C123(H12A,H12B,H12C), C124(H12D,
 H12E,H12F), C132(H13A,H13B,H13C), C133(H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Ce Ce 0.70372(3) 0.2500 0.2500 0.01824(11) Uani 1 2 d S T P . .
Ni1 Ni 0.69120(4) 0.32272(2) 0.36180(3) 0.01440(14) Uani 1 1 d . . . . .
O101 O 0.7382(3) 0.33863(13) 0.27690(14) 0.0187(7) Uani 1 1 d . . . . .
O102 O 0.7096(3) 0.37599(15) 0.17192(16) 0.0253(8) Uani 1 1 d . . . . .
O103 O 0.7734(3) 0.25519(14) 0.34790(16) 0.0228(7) Uani 1 1 d . . . . .
O104 O 0.9429(4) 0.20611(19) 0.3203(2) 0.0469(13) Uani 1 1 d . . . . .
O105 O 0.5784(3) 0.28032(14) 0.31837(15) 0.0190(7) Uani 1 1 d . . . . .
O106 O 0.4610(3) 0.19623(15) 0.31922(19) 0.0305(9) Uani 1 1 d . . . . .
N101 N 0.8033(3) 0.37280(16) 0.39494(18) 0.0187(8) Uani 1 1 d . . . . .
N102 N 0.6650(3) 0.30402(16) 0.44938(17) 0.0186(8) Uani 1 1 d . . . . .
N103 N 0.5889(3) 0.38367(16) 0.37726(18) 0.0188(8) Uani 1 1 d . . . . .
C101 C 0.8361(4) 0.3489(2) 0.4505(2) 0.0216(10) Uani 1 1 d . . . . .
H10A H 0.8769 0.3746 0.4731 0.026 Uiso 1 1 calc R . . . .
H10B H 0.8812 0.3185 0.4423 0.026 Uiso 1 1 calc R . . . .
C102 C 0.7433(4) 0.3312(2) 0.4865(2) 0.0238(10) Uani 1 1 d . . . . .
H10C H 0.7670 0.3073 0.5176 0.029 Uiso 1 1 calc R . . . .
H10D H 0.7109 0.3620 0.5052 0.029 Uiso 1 1 calc R . . . .
C103 C 0.5592(4) 0.3237(2) 0.4611(2) 0.0219(10) Uani 1 1 d . . . . .
H10E H 0.5460 0.3235 0.5036 0.026 Uiso 1 1 calc R . . . .
H10F H 0.5078 0.3005 0.4422 0.026 Uiso 1 1 calc R . . . .
C104 C 0.5469(4) 0.3793(2) 0.4376(2) 0.0232(10) Uani 1 1 d . . . . .
H10G H 0.4727 0.3889 0.4376 0.028 Uiso 1 1 calc R . . . .
H10H H 0.5839 0.4039 0.4635 0.028 Uiso 1 1 calc R . . . .
C105 C 0.6538(4) 0.43069(19) 0.3708(2) 0.0201(9) Uani 1 1 d . . . . .
H10I H 0.6154 0.4615 0.3855 0.024 Uiso 1 1 calc R . . . .
H10J H 0.6689 0.4365 0.3290 0.024 Uiso 1 1 calc R . . . .
C106 C 0.7550(4) 0.42539(18) 0.4041(2) 0.0189(9) Uani 1 1 d . . . . .
H10K H 0.8037 0.4529 0.3910 0.023 Uiso 1 1 calc R . . . .
H10L H 0.7419 0.4307 0.4462 0.023 Uiso 1 1 calc R . . . .
C107 C 0.8941(4) 0.3763(2) 0.3549(2) 0.0210(10) Uani 1 1 d . . . . .
H10M H 0.9209 0.3406 0.3478 0.025 Uiso 1 1 calc R . . . .
H10N H 0.9495 0.3965 0.3745 0.025 Uiso 1 1 calc R . . . .
C108 C 0.8708(4) 0.40128(19) 0.2976(2) 0.0194(9) Uani 1 1 d . . . . .
C109 C 0.7962(4) 0.37920(19) 0.2611(2) 0.0185(9) Uani 1 1 d . . . . .
C110 C 0.7820(4) 0.4014(2) 0.2050(2) 0.0207(10) Uani 1 1 d . . . . .
C111 C 0.8392(4) 0.4444(2) 0.1874(2) 0.0238(10) Uani 1 1 d . . . . .
H111 H 0.8295 0.4586 0.1496 0.029 Uiso 1 1 calc R . . . .
C112 C 0.9115(4) 0.46699(19) 0.2255(2) 0.0230(10) Uani 1 1 d . . . . .
C113 C 0.9266(4) 0.44552(19) 0.2794(2) 0.0208(10) Uani 1 1 d . . . . .
H113 H 0.9758 0.4608 0.3051 0.025 Uiso 1 1 calc R . . . .
C114 C 0.9697(5) 0.5160(2) 0.2063(3) 0.0341(13) Uani 1 1 d . . . . .
H11A H 0.9939 0.5116 0.1661 0.051 Uiso 1 1 calc GR . . . .
H11B H 1.0293 0.5215 0.2321 0.051 Uiso 1 1 calc GR . . . .
H11C H 0.9234 0.5462 0.2086 0.051 Uiso 1 1 calc GR . . . .
C115 C 0.6974(5) 0.3938(3) 0.1136(2) 0.0346(13) Uani 1 1 d . . . . .
H11D H 0.7630 0.3898 0.0926 0.052 Uiso 1 1 calc GR . . . .
H11E H 0.6772 0.4307 0.1138 0.052 Uiso 1 1 calc GR . . . .
H11F H 0.6436 0.3731 0.0942 0.052 Uiso 1 1 calc GR . . . .
C116 C 0.6683(5) 0.2463(2) 0.4574(2) 0.0269(11) Uani 1 1 d . . . . .
H11G H 0.6173 0.2300 0.4308 0.032 Uiso 1 1 calc R . . . .
H11H H 0.6474 0.2379 0.4978 0.032 Uiso 1 1 calc R . . . .
C117 C 0.7734(5) 0.2229(2) 0.4458(2) 0.0267(11) Uani 1 1 d . . . . .
C118 C 0.8174(4) 0.2270(2) 0.3901(2) 0.0228(10) Uani 1 1 d . . . . .
C119 C 0.9106(5) 0.2006(2) 0.3774(3) 0.0354(14) Uani 1 1 d . . . . .
C120 C 0.9601(5) 0.1727(3) 0.4197(4) 0.0453(18) Uani 1 1 d . . . . .
H120 H 1.0228 0.1551 0.4107 0.054 Uiso 1 1 calc R . . . .
C121 C 0.9202(7) 0.1698(2) 0.4755(4) 0.054(2) Uani 1 1 d . . . . .
C122 C 0.8267(6) 0.1952(2) 0.4885(3) 0.0425(17) Uani 1 1 d . . . . .
H122 H 0.7995 0.1934 0.5269 0.051 Uiso 1 1 calc R . . . .
C123 C 0.9752(9) 0.1397(3) 0.5232(4) 0.081(4) Uani 1 1 d . . . . .
H12A H 0.9488 0.1038 0.5244 0.122 Uiso 1 1 calc GR . . . .
H12B H 0.9628 0.1566 0.5608 0.122 Uiso 1 1 calc GR . . . .
H12C H 1.0498 0.1391 0.5152 0.122 Uiso 1 1 calc GR . . . .
C124 C 1.0253(5) 0.1724(3) 0.3016(4) 0.060(2) Uani 1 1 d . . . . .
H12D H 1.0471 0.1823 0.2622 0.090 Uiso 1 1 calc GR . . . .
H12E H 1.0012 0.1361 0.3016 0.090 Uiso 1 1 calc GR . . . .
H12F H 1.0841 0.1759 0.3284 0.090 Uiso 1 1 calc GR . . . .
C125 C 0.5042(4) 0.3835(2) 0.3331(2) 0.0227(10) Uani 1 1 d . . . . .
H12G H 0.5353 0.3846 0.2937 0.027 Uiso 1 1 calc R . . . .
H12H H 0.4619 0.4154 0.3381 0.027 Uiso 1 1 calc R . . . .
C126 C 0.4344(4) 0.3363(2) 0.3373(2) 0.0206(10) Uani 1 1 d . . . . .
C127 C 0.4776(4) 0.2866(2) 0.3277(2) 0.0183(9) Uani 1 1 d . . . . .
C128 C 0.4121(4) 0.2429(2) 0.3290(2) 0.0240(10) Uani 1 1 d . . . . .
C129 C 0.3070(4) 0.2487(3) 0.3403(3) 0.0304(12) Uani 1 1 d . . . . .
H129 H 0.2634 0.2188 0.3407 0.037 Uiso 1 1 calc R . . . .
C130 C 0.2648(4) 0.2978(3) 0.3511(2) 0.0291(12) Uani 1 1 d . . . . .
C131 C 0.3287(4) 0.3410(2) 0.3501(2) 0.0265(11) Uani 1 1 d . . . . .
H131 H 0.3005 0.3745 0.3582 0.032 Uiso 1 1 calc R . . . .
C132 C 0.1501(5) 0.3031(3) 0.3630(3) 0.0421(16) Uani 1 1 d . . . . .
H13A H 0.1113 0.2969 0.3269 0.063 Uiso 1 1 calc GR . . . .
H13B H 0.1354 0.3385 0.3772 0.063 Uiso 1 1 calc GR . . . .
H13C H 0.1293 0.2775 0.3925 0.063 Uiso 1 1 calc GR . . . .
C133 C 0.3981(6) 0.1510(3) 0.3135(3) 0.0429(17) Uani 1 1 d . . . . .
H13D H 0.3531 0.1548 0.2794 0.064 Uiso 1 1 calc GR . . . .
H13E H 0.3555 0.1469 0.3485 0.064 Uiso 1 1 calc GR . . . .
H13F H 0.4423 0.1202 0.3086 0.064 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.3806(3) 0.51677(11) 0.43317(14) 0.0974(10) Uani 1 1 d D U . . .
O51 O 0.4890(6) 0.5253(4) 0.4342(5) 0.149(4) Uani 1 1 d D U . . .
O52 O 0.3369(7) 0.5658(2) 0.4312(3) 0.103(3) Uani 1 1 d D U . . .
O53 O 0.3521(11) 0.4853(5) 0.3849(5) 0.207(6) Uani 1 1 d D U . . .
O54 O 0.3493(10) 0.4903(5) 0.4846(5) 0.199(6) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce Ni1 3.1732(6) 3 ?
Ce Ni1 3.1731(6) . ?
Ce O101 2.392(3) . ?
Ce O101 2.393(3) 3 ?
Ce O103 2.423(4) 3 ?
Ce O103 2.423(4) . ?
Ce O105 2.384(3) . ?
Ce O105 2.384(3) 3 ?
Ni1 O101 2.080(3) . ?
Ni1 O103 2.053(3) . ?
Ni1 O105 2.072(3) . ?
Ni1 N101 2.078(4) . ?
Ni1 N102 2.093(4) . ?
Ni1 N103 2.075(4) . ?
O101 C109 1.331(6) . ?
O102 C110 1.369(6) . ?
O102 C115 1.423(7) . ?
O103 C118 1.334(6) . ?
O104 C119 1.384(9) . ?
O104 C124 1.435(8) . ?
O105 C127 1.330(6) . ?
O106 C128 1.369(7) . ?
O106 C133 1.420(7) . ?
N101 C101 1.475(6) . ?
N101 C106 1.498(6) . ?
N101 C107 1.492(6) . ?
N102 C102 1.494(6) . ?
N102 C103 1.481(6) . ?
N102 C116 1.489(7) . ?
N103 C104 1.492(6) . ?
N103 C105 1.474(6) . ?
N103 C125 1.491(6) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.524(8) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.527(7) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.519(7) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C107 C108 1.493(7) . ?
C108 C109 1.396(7) . ?
C108 C113 1.405(7) . ?
C109 C110 1.419(7) . ?
C110 C111 1.385(7) . ?
C111 H111 0.9500 . ?
C111 C112 1.403(7) . ?
C112 C113 1.369(8) . ?
C112 C114 1.526(7) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C116 C117 1.508(8) . ?
C117 C118 1.404(8) . ?
C117 C122 1.390(8) . ?
C118 C119 1.411(8) . ?
C119 C120 1.364(10) . ?
C120 H120 0.9500 . ?
C120 C121 1.382(12) . ?
C121 C122 1.403(11) . ?
C121 C123 1.515(10) . ?
C122 H122 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C125 C126 1.510(7) . ?
C126 C127 1.405(7) . ?
C126 C131 1.402(7) . ?
C127 C128 1.404(7) . ?
C128 C129 1.390(7) . ?
C129 H129 0.9500 . ?
C129 C130 1.391(9) . ?
C130 C131 1.379(8) . ?
C130 C132 1.512(8) . ?
C131 H131 0.9500 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
Cl1 O51 1.417(7) . ?
Cl1 O52 1.376(6) . ?
Cl1 O53 1.418(8) . ?
Cl1 O54 1.419(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni1 Ce Ni1 174.15(2) . 3 ?
O101 Ce Ni1 40.97(8) . . ?
O101 Ce Ni1 40.97(8) 3 3 ?
O101 Ce Ni1 140.72(8) . 3 ?
O101 Ce Ni1 140.72(8) 3 . ?
O101 Ce O101 158.56(17) . 3 ?
O101 Ce O103 102.83(12) . 3 ?
O101 Ce O103 68.90(12) . . ?
O101 Ce O103 102.83(12) 3 . ?
O101 Ce O103 68.90(12) 3 3 ?
O103 Ce Ni1 143.16(8) . 3 ?
O103 Ce Ni1 40.31(8) 3 3 ?
O103 Ce Ni1 143.16(8) 3 . ?
O103 Ce Ni1 40.31(8) . . ?
O103 Ce O103 136.43(17) 3 . ?
O105 Ce Ni1 40.76(8) 3 3 ?
O105 Ce Ni1 133.49(8) . 3 ?
O105 Ce Ni1 133.49(8) 3 . ?
O105 Ce Ni1 40.76(8) . . ?
O105 Ce O101 127.21(12) . 3 ?
O105 Ce O101 69.38(12) 3 3 ?
O105 Ce O101 69.38(12) . . ?
O105 Ce O101 127.21(12) 3 . ?
O105 Ce O103 151.62(13) . 3 ?
O105 Ce O103 67.92(12) . . ?
O105 Ce O103 151.62(13) 3 . ?
O105 Ce O103 67.92(12) 3 3 ?
O105 Ce O105 94.48(16) 3 . ?
O101 Ni1 Ce 48.94(9) . . ?
O101 Ni1 N102 172.19(16) . . ?
O103 Ni1 Ce 49.79(10) . . ?
O103 Ni1 O101 82.45(15) . . ?
O103 Ni1 O105 81.24(14) . . ?
O103 Ni1 N101 102.47(15) . . ?
O103 Ni1 N102 92.30(16) . . ?
O103 Ni1 N103 171.36(16) . . ?
O105 Ni1 Ce 48.69(9) . . ?
O105 Ni1 O101 81.79(13) . . ?
O105 Ni1 N101 171.51(16) . . ?
O105 Ni1 N102 103.20(16) . . ?
O105 Ni1 N103 91.63(15) . . ?
N101 Ni1 Ce 128.47(11) . . ?
N101 Ni1 O101 91.07(15) . . ?
N101 Ni1 N102 84.39(17) . . ?
N102 Ni1 Ce 130.56(11) . . ?
N103 Ni1 Ce 127.71(12) . . ?
N103 Ni1 O101 101.46(16) . . ?
N103 Ni1 N101 85.25(16) . . ?
N103 Ni1 N102 84.54(16) . . ?
Ni1 O101 Ce 90.09(13) . . ?
C109 O101 Ce 140.7(3) . . ?
C109 O101 Ni1 124.9(3) . . ?
C110 O102 C115 116.4(4) . . ?
Ni1 O103 Ce 89.90(14) . . ?
C118 O103 Ce 143.2(3) . . ?
C118 O103 Ni1 124.2(3) . . ?
C119 O104 C124 116.4(6) . . ?
Ni1 O105 Ce 90.55(12) . . ?
C127 O105 Ce 144.2(3) . . ?
C127 O105 Ni1 123.2(3) . . ?
C128 O106 C133 117.5(5) . . ?
C101 N101 Ni1 105.1(3) . . ?
C101 N101 C106 111.8(4) . . ?
C101 N101 C107 109.3(4) . . ?
C106 N101 Ni1 108.4(3) . . ?
C107 N101 Ni1 111.1(3) . . ?
C107 N101 C106 111.1(4) . . ?
C102 N102 Ni1 109.3(3) . . ?
C103 N102 Ni1 104.2(3) . . ?
C103 N102 C102 111.3(4) . . ?
C103 N102 C116 110.0(4) . . ?
C116 N102 Ni1 109.9(3) . . ?
C116 N102 C102 111.9(4) . . ?
C104 N103 Ni1 109.5(3) . . ?
C105 N103 Ni1 103.6(3) . . ?
C105 N103 C104 111.2(4) . . ?
C105 N103 C125 110.6(4) . . ?
C125 N103 Ni1 110.4(3) . . ?
C125 N103 C104 111.3(4) . . ?
N101 C101 H10A 109.3 . . ?
N101 C101 H10B 109.3 . . ?
N101 C101 C102 111.4(4) . . ?
H10A C101 H10B 108.0 . . ?
C102 C101 H10A 109.3 . . ?
C102 C101 H10B 109.3 . . ?
N102 C102 C101 111.3(4) . . ?
N102 C102 H10C 109.4 . . ?
N102 C102 H10D 109.4 . . ?
C101 C102 H10C 109.4 . . ?
C101 C102 H10D 109.4 . . ?
H10C C102 H10D 108.0 . . ?
N102 C103 H10E 109.6 . . ?
N102 C103 H10F 109.6 . . ?
N102 C103 C104 110.4(4) . . ?
H10E C103 H10F 108.1 . . ?
C104 C103 H10E 109.6 . . ?
C104 C103 H10F 109.6 . . ?
N103 C104 C103 111.1(4) . . ?
N103 C104 H10G 109.4 . . ?
N103 C104 H10H 109.4 . . ?
C103 C104 H10G 109.4 . . ?
C103 C104 H10H 109.4 . . ?
H10G C104 H10H 108.0 . . ?
N103 C105 H10I 109.3 . . ?
N103 C105 H10J 109.3 . . ?
N103 C105 C106 111.5(4) . . ?
H10I C105 H10J 108.0 . . ?
C106 C105 H10I 109.3 . . ?
C106 C105 H10J 109.3 . . ?
N101 C106 C105 111.6(4) . . ?
N101 C106 H10K 109.3 . . ?
N101 C106 H10L 109.3 . . ?
C105 C106 H10K 109.3 . . ?
C105 C106 H10L 109.3 . . ?
H10K C106 H10L 108.0 . . ?
N101 C107 H10M 108.7 . . ?
N101 C107 H10N 108.7 . . ?
N101 C107 C108 114.2(4) . . ?
H10M C107 H10N 107.6 . . ?
C108 C107 H10M 108.7 . . ?
C108 C107 H10N 108.7 . . ?
C109 C108 C107 119.6(4) . . ?
C109 C108 C113 120.1(5) . . ?
C113 C108 C107 120.2(4) . . ?
O101 C109 C108 122.7(5) . . ?
O101 C109 C110 119.2(4) . . ?
C108 C109 C110 118.1(5) . . ?
O102 C110 C109 113.6(4) . . ?
O102 C110 C111 125.5(5) . . ?
C111 C110 C109 120.9(5) . . ?
C110 C111 H111 119.9 . . ?
C110 C111 C112 120.1(5) . . ?
C112 C111 H111 119.9 . . ?
C111 C112 C114 119.2(5) . . ?
C113 C112 C111 119.5(5) . . ?
C113 C112 C114 121.3(5) . . ?
C108 C113 H113 119.4 . . ?
C112 C113 C108 121.2(5) . . ?
C112 C113 H113 119.4 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O102 C115 H11D 109.5 . . ?
O102 C115 H11E 109.5 . . ?
O102 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
N102 C116 H11G 108.9 . . ?
N102 C116 H11H 108.9 . . ?
N102 C116 C117 113.5(5) . . ?
H11G C116 H11H 107.7 . . ?
C117 C116 H11G 108.9 . . ?
C117 C116 H11H 108.9 . . ?
C118 C117 C116 119.6(5) . . ?
C122 C117 C116 121.7(6) . . ?
C122 C117 C118 118.7(6) . . ?
O103 C118 C117 122.0(5) . . ?
O103 C118 C119 118.3(5) . . ?
C117 C118 C119 119.7(5) . . ?
O104 C119 C118 113.8(6) . . ?
C120 C119 O104 125.9(6) . . ?
C120 C119 C118 120.4(7) . . ?
C119 C120 H120 119.6 . . ?
C119 C120 C121 120.8(6) . . ?
C121 C120 H120 119.6 . . ?
C120 C121 C122 119.5(6) . . ?
C120 C121 C123 121.4(8) . . ?
C122 C121 C123 119.1(9) . . ?
C117 C122 C121 120.9(7) . . ?
C117 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
O104 C124 H12D 109.5 . . ?
O104 C124 H12E 109.5 . . ?
O104 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
N103 C125 H12G 108.9 . . ?
N103 C125 H12H 108.9 . . ?
N103 C125 C126 113.4(4) . . ?
H12G C125 H12H 107.7 . . ?
C126 C125 H12G 108.9 . . ?
C126 C125 H12H 108.9 . . ?
C127 C126 C125 118.5(4) . . ?
C131 C126 C125 121.8(5) . . ?
C131 C126 C127 119.8(5) . . ?
O105 C127 C126 121.6(5) . . ?
O105 C127 C128 119.7(5) . . ?
C128 C127 C126 118.7(5) . . ?
O106 C128 C127 114.5(4) . . ?
O106 C128 C129 125.1(5) . . ?
C129 C128 C127 120.3(5) . . ?
C128 C129 H129 119.5 . . ?
C128 C129 C130 120.9(5) . . ?
C130 C129 H129 119.5 . . ?
C129 C130 C132 119.8(6) . . ?
C131 C130 C129 119.0(5) . . ?
C131 C130 C132 121.1(6) . . ?
C126 C131 H131 119.4 . . ?
C130 C131 C126 121.2(5) . . ?
C130 C131 H131 119.4 . . ?
C130 C132 H13A 109.5 . . ?
C130 C132 H13B 109.5 . . ?
C130 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
O106 C133 H13D 109.5 . . ?
O106 C133 H13E 109.5 . . ?
O106 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
O51 Cl1 O53 110.9(7) . . ?
O51 Cl1 O54 110.0(7) . . ?
O52 Cl1 O51 105.4(6) . . ?
O52 Cl1 O53 112.7(6) . . ?
O52 Cl1 O54 110.2(6) . . ?
O53 Cl1 O54 107.7(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce O101 C109 C108 -117.8(5) . . . . ?
Ce O101 C109 C110 62.5(7) . . . . ?
Ce O103 C118 C117 -121.6(5) . . . . ?
Ce O103 C118 C119 58.0(8) . . . . ?
Ce O105 C127 C126 -119.0(5) . . . . ?
Ce O105 C127 C128 61.8(7) . . . . ?
Ni1 O101 C109 C108 31.1(6) . . . . ?
Ni1 O101 C109 C110 -148.6(3) . . . . ?
Ni1 O103 C118 C117 33.5(7) . . . . ?
Ni1 O103 C118 C119 -146.9(4) . . . . ?
Ni1 O105 C127 C126 38.8(6) . . . . ?
Ni1 O105 C127 C128 -140.4(4) . . . . ?
Ni1 N101 C101 C102 -45.7(4) . . . . ?
Ni1 N101 C106 C105 -17.0(5) . . . . ?
Ni1 N101 C107 C108 66.0(5) . . . . ?
Ni1 N102 C102 C101 -18.3(5) . . . . ?
Ni1 N102 C103 C104 -47.0(4) . . . . ?
Ni1 N102 C116 C117 65.4(5) . . . . ?
Ni1 N103 C104 C103 -20.3(5) . . . . ?
Ni1 N103 C105 C106 -47.2(4) . . . . ?
Ni1 N103 C125 C126 66.1(5) . . . . ?
O101 C109 C110 O102 -2.2(6) . . . . ?
O101 C109 C110 C111 178.5(5) . . . . ?
O102 C110 C111 C112 -179.9(5) . . . . ?
O103 C118 C119 O104 -2.3(7) . . . . ?
O103 C118 C119 C120 177.9(5) . . . . ?
O104 C119 C120 C121 -179.7(6) . . . . ?
O105 C127 C128 O106 -0.9(7) . . . . ?
O105 C127 C128 C129 178.3(5) . . . . ?
O106 C128 C129 C130 178.4(5) . . . . ?
N101 C101 C102 N102 43.9(5) . . . . ?
N101 C107 C108 C109 -59.7(6) . . . . ?
N101 C107 C108 C113 122.9(5) . . . . ?
N102 C103 C104 N103 46.4(6) . . . . ?
N102 C116 C117 C118 -62.1(6) . . . . ?
N102 C116 C117 C122 120.6(6) . . . . ?
N103 C105 C106 N101 44.5(5) . . . . ?
N103 C125 C126 C127 -62.5(6) . . . . ?
N103 C125 C126 C131 117.7(5) . . . . ?
C101 N101 C106 C105 -132.3(4) . . . . ?
C101 N101 C107 C108 -178.4(4) . . . . ?
C102 N102 C103 C104 70.6(5) . . . . ?
C102 N102 C116 C117 -56.2(6) . . . . ?
C103 N102 C102 C101 -132.8(4) . . . . ?
C103 N102 C116 C117 179.5(4) . . . . ?
C104 N103 C105 C106 70.3(5) . . . . ?
C104 N103 C125 C126 -55.7(5) . . . . ?
C105 N103 C104 C103 -134.1(4) . . . . ?
C105 N103 C125 C126 -179.9(4) . . . . ?
C106 N101 C101 C102 71.7(5) . . . . ?
C106 N101 C107 C108 -54.7(5) . . . . ?
C107 N101 C101 C102 -164.9(4) . . . . ?
C107 N101 C106 C105 105.3(5) . . . . ?
C107 C108 C109 O101 5.3(7) . . . . ?
C107 C108 C109 C110 -174.9(4) . . . . ?
C107 C108 C113 C112 175.6(5) . . . . ?
C108 C109 C110 O102 178.0(4) . . . . ?
C108 C109 C110 C111 -1.2(7) . . . . ?
C109 C108 C113 C112 -1.8(7) . . . . ?
C109 C110 C111 C112 -0.7(8) . . . . ?
C110 C111 C112 C113 1.4(8) . . . . ?
C110 C111 C112 C114 -177.0(5) . . . . ?
C111 C112 C113 C108 -0.2(7) . . . . ?
C113 C108 C109 O101 -177.3(4) . . . . ?
C113 C108 C109 C110 2.5(7) . . . . ?
C114 C112 C113 C108 178.2(5) . . . . ?
C115 O102 C110 C109 -175.3(5) . . . . ?
C115 O102 C110 C111 4.0(7) . . . . ?
C116 N102 C102 C101 103.6(5) . . . . ?
C116 N102 C103 C104 -164.8(4) . . . . ?
C116 C117 C118 O103 6.1(8) . . . . ?
C116 C117 C118 C119 -173.5(5) . . . . ?
C116 C117 C122 C121 174.4(6) . . . . ?
C117 C118 C119 O104 177.2(5) . . . . ?
C117 C118 C119 C120 -2.5(8) . . . . ?
C118 C117 C122 C121 -2.9(9) . . . . ?
C118 C119 C120 C121 0.0(10) . . . . ?
C119 C120 C121 C122 1.0(10) . . . . ?
C119 C120 C121 C123 -179.0(7) . . . . ?
C120 C121 C122 C117 0.5(10) . . . . ?
C122 C117 C118 O103 -176.5(5) . . . . ?
C122 C117 C118 C119 3.9(8) . . . . ?
C123 C121 C122 C117 -179.5(7) . . . . ?
C124 O104 C119 C118 -168.4(5) . . . . ?
C124 O104 C119 C120 11.3(9) . . . . ?
C125 N103 C104 C103 102.0(5) . . . . ?
C125 N103 C105 C106 -165.5(4) . . . . ?
C125 C126 C127 O105 3.6(7) . . . . ?
C125 C126 C127 C128 -177.2(5) . . . . ?
C125 C126 C131 C130 176.9(5) . . . . ?
C126 C127 C128 O106 179.9(5) . . . . ?
C126 C127 C128 C129 -0.9(8) . . . . ?
C127 C126 C131 C130 -2.8(8) . . . . ?
C127 C128 C129 C130 -0.6(9) . . . . ?
C128 C129 C130 C131 0.4(9) . . . . ?
C128 C129 C130 C132 179.7(6) . . . . ?
C129 C130 C131 C126 1.3(9) . . . . ?
C131 C126 C127 O105 -176.6(5) . . . . ?
C131 C126 C127 C128 2.6(7) . . . . ?
C132 C130 C131 C126 -178.0(6) . . . . ?
C133 O106 C128 C127 -173.2(5) . . . . ?
C133 O106 C128 C129 7.7(8) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 -35 -7 0.0653 -2.0006 -34.9945 -7.0006 0.1628 0.7531 0.6371
-16 -15 6 0.0887 -15.9974 -14.9972 6.0001 0.6492 -0.1491 0.7318
7 9 -29 0.0904 6.9975 8.9984 -28.9986 0.1271 0.5552 -0.8304
-7 -9 29 0.0904 -6.9975 -8.9984 28.9986 -0.1271 -0.5552 0.8304
-15 12 -14 0.0452 -14.9983 11.9986 -13.9980 0.9426 -0.2250 -0.1921
2 35 7 0.0906 2.0006 34.9945 7.0006 -0.1628 -0.7531 -0.6371
15 -12 14 0.0689 14.9983 -11.9986 13.9980 -0.9426 0.2250 0.1921
-12 -17 -18 0.0533 -11.9994 -16.9970 -17.9989 0.8286 0.4514 0.2744
-8 -26 -16 0.0605 -8.0000 -25.9957 -15.9995 0.5973 0.6542 0.4146
-13 24 -10 0.0532 -12.9982 23.9967 -9.9980 0.7996 -0.4906 -0.4088
-1 4 -32 0.0901 -1.0015 3.9995 -31.9981 0.5474 0.5560 -0.6206
-1 -28 21 0.0839 -0.9991 -27.9957 20.9981 -0.3100 0.0742 0.9618
-2 27 -21 0.0814 -2.0004 26.9959 -20.9979 0.4512 -0.1130 -0.8815
14 12 17 0.0888 14.0000 12.0001 17.0000 -0.9139 -0.3002 -0.2290
3 -35 -3 0.0610 3.0000 -34.9997 -2.9999 -0.1365 0.7675 0.6074
-5 35 -1 0.0648 -5.0000 34.9997 -1.0001 0.2934 -0.7246 -0.6374
-15 1 -19 0.0388 -15.0000 0.9998 -19.0000 1.0074 0.0805 -0.0532
17 8 7 0.0980 17.0000 8.0001 7.0000 -0.9062 0.0342 -0.3810

_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            12.91638(17)
_cell_oxdiff_length_b            25.5913(3)
_cell_oxdiff_length_c            22.9421(3)
_cell_oxdiff_angle_alpha         89.9914(9)
_cell_oxdiff_angle_beta          89.9847(10)
_cell_oxdiff_angle_gamma         90.0105(10)
_cell_oxdiff_volume              7583.44(15)
_cell_oxdiff_measurement_reflns_used 49541
_diffrn_measurement_specimen_support 'polyimid foil'


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co_mg62_sq
_database_code_depnum_ccdc_archive 'CCDC 1458676'
_audit_update_record             
;
2016-04-04 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_audit_creation_date             
;
'Tue Oct 28 12:38:25 2014'
;

_audit_block_code                co_mg62
_audit_block_refno               2169
_audit_block_usercomment         'MG424, irrgeluar, light violet'

# start Validation Reply Form
_vrf_PLAT430_co_mg62_sq          
;
PROBLEM: Short Inter D...A Contact  O53    ..  O53     ..       2.76 Ang.  
RESPONSE: O51 through O54 are part of disordered perchlorate ion
(disorder not resolved).
;
# end Validation Reply Form


_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C66 H84 N6 Nd Ni2 O12, 2(Cl O4)'
_chemical_formula_sum            'C66 H84 Cl2 N6 Nd Ni2 O20'
_chemical_formula_weight         1613.95
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            'light violet'
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C66 H84 Cl N6 Nd Ni2 O16'
_chemical_oxdiff_usercomment     'MG424, irrgeluar, light violet'
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'
Cl Cl 0.1484 0.1585 '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'
Nd Nd -0.1943 3.0179 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_h-m   'P n n a'
_symmetry_int_tables_number      52
_chemical_absolute_configuration .

_space_group_name_Hall           '-P 2a 2bc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.94563(15)
_cell_length_b                   25.5344(3)
_cell_length_c                   22.9043(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7571.21(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47829
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      28.7580
_cell_measurement_theta_min      3.6490
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.087
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            163640
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.974
_diffrn_reflns_theta_min         3.367
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   24.00   50.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -79.0000  -95.9662 52

#__ type_ start__ end____ width___ exp.time_
  2 omega  -29.00   50.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -79.0000    6.0138 158

#__ type_ start__ end____ width___ exp.time_
  3 omega   22.00   50.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -79.0000   51.8131 56

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   50.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -79.0000  102.7857 194

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   50.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -80.0000  154.3390 140

#__ type_ start__ end____ width___ exp.time_
  6 omega  -11.00   15.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   77.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega   14.00   65.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   57.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
  8 omega    2.00   28.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   57.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
  9 omega   24.00   49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
 10 omega  -12.00   88.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   77.0000 -180.0000 200

#__ type_ start__ end____ width___ exp.time_
 11 omega   23.00   49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 12 omega   -6.00   19.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   38.0000   60.0000 50

#__ type_ start__ end____ width___ exp.time_
 13 omega   24.00   69.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   38.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
 14 omega    3.00   87.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   57.0000  -30.0000 168

#__ type_ start__ end____ width___ exp.time_
 15 omega   15.00   49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000 -120.0000 68

#__ type_ start__ end____ width___ exp.time_
 16 omega   -3.00   85.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   57.0000   60.0000 176

#__ type_ start__ end____ width___ exp.time_
 17 omega  -33.00   -1.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -57.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
 18 omega   -8.00   18.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 19 omega   21.00   49.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega  -14.00   59.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   19.0000 -150.0000 146

#__ type_ start__ end____ width___ exp.time_
 21 omega  -46.00    0.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -79.0000  -95.9662 92

#__ type_ start__ end____ width___ exp.time_
 22 omega  -12.00   68.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   77.0000  120.0000 160

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0098789000
_diffrn_orient_matrix_UB_12      0.0263028000
_diffrn_orient_matrix_UB_13      -0.0082489000
_diffrn_orient_matrix_UB_21      -0.0393996000
_diffrn_orient_matrix_UB_22      -0.0086403000
_diffrn_orient_matrix_UB_23      -0.0192302000
_diffrn_orient_matrix_UB_31      -0.0367723000
_diffrn_orient_matrix_UB_32      0.0021883000
_diffrn_orient_matrix_UB_33      0.0228379000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8982
_reflns_number_total             9766
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file,
 see _platon_squeeze_.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         2.169
_refine_diff_density_min         -1.917
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         9766
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.203
_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)+(0.0586P)²+43.3446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-O53 \\sim Cl1-O54 \\sim Cl1-O52 \\sim Cl1-O51
 with sigma of 0.01
 O51-O52 \\sim O51-O53 \\sim O51-O54 \\sim O52-O53 \\sim O52-O54 \\sim O53-O54
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O53, Cl1, O52, O51, O54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C116(H11G,H11H), C125(H12G,H12H)
4.b Aromatic/amide H refined with riding coordinates:
 C111(H111), C113(H113), C120(H120), C122(H122), C129(H129), C131(H131)
4.c Idealised Me refined as rotating group:
 C114(H11A,H11B,H11C), C115(H11D,H11E,H11F), C123(H12A,H12B,H12C), C124(H12D,
 H12E,H12F), C132(H13A,H13B,H13C), C133(H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Nd Nd 0.70259(2) 0.2500 0.2500 0.02090(10) Uani 1 2 d S T P . .
Ni1 Ni 0.69033(4) 0.32151(2) 0.36098(2) 0.01686(13) Uani 1 1 d . . . . .
O101 O 0.7374(2) 0.33761(12) 0.27580(13) 0.0226(6) Uani 1 1 d . . . . .
O102 O 0.7079(3) 0.37708(13) 0.17146(15) 0.0282(7) Uani 1 1 d . . . . .
O103 O 0.7719(3) 0.25338(12) 0.34685(14) 0.0262(7) Uani 1 1 d . . . . .
O104 O 0.9441(3) 0.20561(17) 0.3204(2) 0.0538(12) Uani 1 1 d . . . . .
O105 O 0.5775(2) 0.27928(12) 0.31714(13) 0.0218(6) Uani 1 1 d . . . . .
O106 O 0.4593(3) 0.19483(14) 0.31909(17) 0.0352(8) Uani 1 1 d . . . . .
N101 N 0.8029(3) 0.37112(14) 0.39460(16) 0.0214(7) Uani 1 1 d . . . . .
N102 N 0.6632(3) 0.30268(15) 0.44850(16) 0.0224(7) Uani 1 1 d . . . . .
N103 N 0.5889(3) 0.38300(14) 0.37649(16) 0.0214(7) Uani 1 1 d . . . . .
C101 C 0.8349(4) 0.34722(18) 0.4501(2) 0.0251(9) Uani 1 1 d . . . . .
H10A H 0.8756 0.3729 0.4729 0.030 Uiso 1 1 calc R . . . .
H10B H 0.8798 0.3167 0.4420 0.030 Uiso 1 1 calc R . . . .
C102 C 0.7413(4) 0.32945(18) 0.48633(19) 0.0257(9) Uani 1 1 d . . . . .
H10C H 0.7645 0.3051 0.5173 0.031 Uiso 1 1 calc R . . . .
H10D H 0.7093 0.3602 0.5053 0.031 Uiso 1 1 calc R . . . .
C103 C 0.5578(4) 0.32264(18) 0.4601(2) 0.0263(9) Uani 1 1 d . . . . .
H10E H 0.5444 0.3222 0.5027 0.032 Uiso 1 1 calc R . . . .
H10F H 0.5065 0.2996 0.4410 0.032 Uiso 1 1 calc R . . . .
C104 C 0.5461(4) 0.37843(18) 0.4369(2) 0.0260(9) Uani 1 1 d . . . . .
H10G H 0.4721 0.3882 0.4367 0.031 Uiso 1 1 calc R . . . .
H10H H 0.5829 0.4030 0.4631 0.031 Uiso 1 1 calc R . . . .
C105 C 0.6541(3) 0.43000(17) 0.3701(2) 0.0228(8) Uani 1 1 d . . . . .
H10I H 0.6160 0.4610 0.3847 0.027 Uiso 1 1 calc R . . . .
H10J H 0.6696 0.4357 0.3282 0.027 Uiso 1 1 calc R . . . .
C106 C 0.7551(3) 0.42421(17) 0.4039(2) 0.0239(9) Uani 1 1 d . . . . .
H10K H 0.8042 0.4516 0.3911 0.029 Uiso 1 1 calc R . . . .
H10L H 0.7416 0.4294 0.4461 0.029 Uiso 1 1 calc R . . . .
C107 C 0.8936(3) 0.37429(18) 0.3547(2) 0.0241(9) Uani 1 1 d . . . . .
H10M H 0.9193 0.3384 0.3473 0.029 Uiso 1 1 calc R . . . .
H10N H 0.9493 0.3939 0.3746 0.029 Uiso 1 1 calc R . . . .
C108 C 0.8714(3) 0.40012(17) 0.29718(19) 0.0220(8) Uani 1 1 d . . . . .
C109 C 0.7958(3) 0.37836(17) 0.26050(19) 0.0206(8) Uani 1 1 d . . . . .
C110 C 0.7815(3) 0.40158(17) 0.20482(19) 0.0231(9) Uani 1 1 d . . . . .
C111 C 0.8390(4) 0.44447(18) 0.1878(2) 0.0273(9) Uani 1 1 d . . . . .
H111 H 0.8289 0.4592 0.1501 0.033 Uiso 1 1 calc R . . . .
C112 C 0.9127(4) 0.46644(18) 0.2258(2) 0.0291(10) Uani 1 1 d . . . . .
C113 C 0.9273(3) 0.44418(18) 0.2796(2) 0.0260(9) Uani 1 1 d . . . . .
H113 H 0.9766 0.4590 0.3055 0.031 Uiso 1 1 calc R . . . .
C114 C 0.9717(4) 0.5156(2) 0.2072(3) 0.0383(12) Uani 1 1 d . . . . .
H11A H 0.9953 0.5116 0.1668 0.058 Uiso 1 1 calc GR . . . .
H11B H 1.0315 0.5206 0.2328 0.058 Uiso 1 1 calc GR . . . .
H11C H 0.9261 0.5462 0.2100 0.058 Uiso 1 1 calc GR . . . .
C115 C 0.6958(4) 0.3961(2) 0.1135(2) 0.0375(12) Uani 1 1 d . . . . .
H11D H 0.7610 0.3923 0.0923 0.056 Uiso 1 1 calc GR . . . .
H11E H 0.6762 0.4332 0.1147 0.056 Uiso 1 1 calc GR . . . .
H11F H 0.6417 0.3760 0.0937 0.056 Uiso 1 1 calc GR . . . .
C116 C 0.6658(4) 0.24432(19) 0.4561(2) 0.0301(10) Uani 1 1 d . . . . .
H11G H 0.6157 0.2282 0.4288 0.036 Uiso 1 1 calc R . . . .
H11H H 0.6439 0.2356 0.4963 0.036 Uiso 1 1 calc R . . . .
C117 C 0.7711(4) 0.22120(18) 0.4451(2) 0.0297(10) Uani 1 1 d . . . . .
C118 C 0.8156(3) 0.22535(17) 0.3895(2) 0.0262(9) Uani 1 1 d . . . . .
C119 C 0.9100(4) 0.1995(2) 0.3778(3) 0.0411(13) Uani 1 1 d . . . . .
C120 C 0.9579(5) 0.1716(2) 0.4205(4) 0.0533(19) Uani 1 1 d . . . . .
H120 H 1.0207 0.1540 0.4118 0.064 Uiso 1 1 calc R . . . .
C121 C 0.9176(6) 0.1684(2) 0.4759(4) 0.063(2) Uani 1 1 d . . . . .
C122 C 0.8236(6) 0.1935(2) 0.4885(3) 0.0492(16) Uani 1 1 d . . . . .
H122 H 0.7956 0.1915 0.5268 0.059 Uiso 1 1 calc R . . . .
C123 C 0.9710(8) 0.1381(3) 0.5243(4) 0.096(4) Uani 1 1 d . . . . .
H12A H 0.9433 0.1024 0.5258 0.144 Uiso 1 1 calc GR . . . .
H12B H 0.9587 0.1555 0.5618 0.144 Uiso 1 1 calc GR . . . .
H12C H 1.0454 0.1367 0.5166 0.144 Uiso 1 1 calc GR . . . .
C124 C 1.0275(5) 0.1720(3) 0.3027(4) 0.075(3) Uani 1 1 d . . . . .
H12D H 1.0537 0.1833 0.2647 0.112 Uiso 1 1 calc GR . . . .
H12E H 1.0024 0.1358 0.2998 0.112 Uiso 1 1 calc GR . . . .
H12F H 1.0831 0.1738 0.3317 0.112 Uiso 1 1 calc GR . . . .
C125 C 0.5046(3) 0.38301(18) 0.3321(2) 0.0259(9) Uani 1 1 d . . . . .
H12G H 0.5357 0.3842 0.2927 0.031 Uiso 1 1 calc R . . . .
H12H H 0.4625 0.4151 0.3372 0.031 Uiso 1 1 calc R . . . .
C126 C 0.4348(3) 0.33579(18) 0.3361(2) 0.0237(9) Uani 1 1 d . . . . .
C127 C 0.4768(3) 0.28611(17) 0.32696(18) 0.0206(8) Uani 1 1 d . . . . .
C128 C 0.4110(4) 0.24200(19) 0.3285(2) 0.0271(9) Uani 1 1 d . . . . .
C129 C 0.3064(4) 0.2479(2) 0.3401(2) 0.0332(11) Uani 1 1 d . . . . .
H129 H 0.2628 0.2179 0.3409 0.040 Uiso 1 1 calc R . . . .
C130 C 0.2647(4) 0.2975(2) 0.3509(2) 0.0329(11) Uani 1 1 d . . . . .
C131 C 0.3290(4) 0.3407(2) 0.3494(2) 0.0305(10) Uani 1 1 d . . . . .
H131 H 0.3013 0.3744 0.3575 0.037 Uiso 1 1 calc R . . . .
C132 C 0.1504(4) 0.3034(3) 0.3631(3) 0.0481(15) Uani 1 1 d . . . . .
H13A H 0.1112 0.2958 0.3274 0.072 Uiso 1 1 calc GR . . . .
H13B H 0.1360 0.3393 0.3758 0.072 Uiso 1 1 calc GR . . . .
H13C H 0.1299 0.2788 0.3938 0.072 Uiso 1 1 calc GR . . . .
C133 C 0.3952(5) 0.1498(2) 0.3139(3) 0.0483(16) Uani 1 1 d . . . . .
H13D H 0.3475 0.1545 0.2811 0.072 Uiso 1 1 calc GR . . . .
H13E H 0.3557 0.1451 0.3500 0.072 Uiso 1 1 calc GR . . . .
H13F H 0.4383 0.1189 0.3070 0.072 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.3805(3) 0.51733(9) 0.43285(12) 0.0996(9) Uani 1 1 d D U . . .
O51 O 0.4877(6) 0.5263(4) 0.4342(4) 0.150(3) Uani 1 1 d D U . . .
O52 O 0.3369(7) 0.5658(2) 0.4322(3) 0.106(2) Uani 1 1 d D U . . .
O53 O 0.3528(10) 0.4855(4) 0.3854(5) 0.216(5) Uani 1 1 d D U . . .
O54 O 0.3496(9) 0.4905(5) 0.4841(4) 0.211(5) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd Ni1 3.1340(5) 3 ?
Nd Ni1 3.1339(5) . ?
Nd O101 2.357(3) 3 ?
Nd O101 2.357(3) . ?
Nd O103 2.394(3) 3 ?
Nd O103 2.394(3) . ?
Nd O105 2.355(3) 3 ?
Nd O105 2.355(3) . ?
Ni1 O101 2.085(3) . ?
Ni1 O103 2.061(3) . ?
Ni1 O105 2.075(3) . ?
Ni1 N101 2.079(4) . ?
Ni1 N102 2.091(4) . ?
Ni1 N103 2.078(4) . ?
O101 C109 1.333(5) . ?
O102 C110 1.371(5) . ?
O102 C115 1.422(6) . ?
O103 C118 1.336(6) . ?
O104 C119 1.397(8) . ?
O104 C124 1.438(7) . ?
O105 C127 1.335(5) . ?
O106 C128 1.374(6) . ?
O106 C133 1.422(6) . ?
N101 C101 1.470(6) . ?
N101 C106 1.505(5) . ?
N101 C107 1.489(6) . ?
N102 C102 1.497(6) . ?
N102 C103 1.480(6) . ?
N102 C116 1.501(6) . ?
N103 C104 1.496(6) . ?
N103 C105 1.475(6) . ?
N103 C125 1.491(5) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.537(7) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.528(7) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.528(6) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C107 C108 1.501(6) . ?
C108 C109 1.404(6) . ?
C108 C113 1.397(6) . ?
C109 C110 1.419(6) . ?
C110 C111 1.381(6) . ?
C111 H111 0.9500 . ?
C111 C112 1.408(7) . ?
C112 C113 1.369(7) . ?
C112 C114 1.531(7) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C116 C117 1.506(7) . ?
C117 C118 1.403(7) . ?
C117 C122 1.396(7) . ?
C118 C119 1.414(7) . ?
C119 C120 1.359(9) . ?
C120 H120 0.9500 . ?
C120 C121 1.376(12) . ?
C121 C122 1.404(10) . ?
C121 C123 1.520(9) . ?
C122 H122 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C125 C126 1.509(6) . ?
C126 C127 1.396(6) . ?
C126 C131 1.409(6) . ?
C127 C128 1.412(6) . ?
C128 C129 1.388(6) . ?
C129 H129 0.9500 . ?
C129 C130 1.399(8) . ?
C130 C131 1.384(7) . ?
C130 C132 1.514(7) . ?
C131 H131 0.9500 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
Cl1 O51 1.407(7) . ?
Cl1 O52 1.360(5) . ?
Cl1 O53 1.403(7) . ?
Cl1 O54 1.416(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni1 Nd Ni1 174.20(2) . 3 ?
O101 Nd Ni1 140.00(7) 3 . ?
O101 Nd Ni1 139.99(7) . 3 ?
O101 Nd Ni1 41.70(7) 3 3 ?
O101 Nd Ni1 41.70(7) . . ?
O101 Nd O101 157.93(15) 3 . ?
O101 Nd O103 70.23(11) 3 3 ?
O101 Nd O103 101.23(10) 3 . ?
O101 Nd O103 70.23(11) . . ?
O101 Nd O103 101.23(10) . 3 ?
O103 Nd Ni1 142.32(7) . 3 ?
O103 Nd Ni1 41.10(7) 3 3 ?
O103 Nd Ni1 142.32(7) 3 . ?
O103 Nd Ni1 41.10(7) . . ?
O103 Nd O103 135.99(16) 3 . ?
O105 Nd Ni1 132.84(7) . 3 ?
O105 Nd Ni1 41.45(7) 3 3 ?
O105 Nd Ni1 41.45(7) . . ?
O105 Nd Ni1 132.84(7) 3 . ?
O105 Nd O101 126.63(11) 3 . ?
O105 Nd O101 70.52(10) . . ?
O105 Nd O101 70.52(10) 3 3 ?
O105 Nd O101 126.63(11) . 3 ?
O105 Nd O103 68.97(11) 3 3 ?
O105 Nd O103 150.94(11) 3 . ?
O105 Nd O103 68.97(11) . . ?
O105 Nd O103 150.94(11) . 3 ?
O105 Nd O105 93.13(14) . 3 ?
O101 Ni1 Nd 48.78(8) . . ?
O101 Ni1 N102 172.51(14) . . ?
O103 Ni1 Nd 49.81(9) . . ?
O103 Ni1 O101 82.51(13) . . ?
O103 Ni1 O105 81.13(13) . . ?
O103 Ni1 N101 102.32(14) . . ?
O103 Ni1 N102 92.44(14) . . ?
O103 Ni1 N103 171.42(14) . . ?
O105 Ni1 Nd 48.71(8) . . ?
O105 Ni1 O101 81.68(12) . . ?
O105 Ni1 N101 171.70(14) . . ?
O105 Ni1 N102 103.07(14) . . ?
O105 Ni1 N103 91.75(13) . . ?
N101 Ni1 Nd 128.31(10) . . ?
N101 Ni1 O101 91.23(13) . . ?
N101 Ni1 N102 84.43(15) . . ?
N102 Ni1 Nd 130.70(10) . . ?
N103 Ni1 Nd 127.66(10) . . ?
N103 Ni1 O101 101.30(14) . . ?
N103 Ni1 N101 85.39(14) . . ?
N103 Ni1 N102 84.47(14) . . ?
Ni1 O101 Nd 89.52(11) . . ?
C109 O101 Nd 141.6(3) . . ?
C109 O101 Ni1 124.5(3) . . ?
C110 O102 C115 116.2(4) . . ?
Ni1 O103 Nd 89.08(12) . . ?
C118 O103 Nd 144.7(3) . . ?
C118 O103 Ni1 123.7(3) . . ?
C119 O104 C124 115.9(6) . . ?
Ni1 O105 Nd 89.84(11) . . ?
C127 O105 Nd 145.4(3) . . ?
C127 O105 Ni1 122.6(3) . . ?
C128 O106 C133 117.1(4) . . ?
C101 N101 Ni1 105.4(3) . . ?
C101 N101 C106 111.5(3) . . ?
C101 N101 C107 109.4(3) . . ?
C106 N101 Ni1 108.3(3) . . ?
C107 N101 Ni1 111.0(3) . . ?
C107 N101 C106 111.2(4) . . ?
C102 N102 Ni1 109.6(3) . . ?
C102 N102 C116 111.8(4) . . ?
C103 N102 Ni1 104.4(3) . . ?
C103 N102 C102 111.2(3) . . ?
C103 N102 C116 110.0(4) . . ?
C116 N102 Ni1 109.6(3) . . ?
C104 N103 Ni1 109.5(3) . . ?
C105 N103 Ni1 103.7(3) . . ?
C105 N103 C104 111.6(3) . . ?
C105 N103 C125 110.6(3) . . ?
C125 N103 Ni1 110.3(3) . . ?
C125 N103 C104 111.1(4) . . ?
N101 C101 H10A 109.3 . . ?
N101 C101 H10B 109.3 . . ?
N101 C101 C102 111.6(4) . . ?
H10A C101 H10B 108.0 . . ?
C102 C101 H10A 109.3 . . ?
C102 C101 H10B 109.3 . . ?
N102 C102 C101 110.8(3) . . ?
N102 C102 H10C 109.5 . . ?
N102 C102 H10D 109.5 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 108.1 . . ?
N102 C103 H10E 109.6 . . ?
N102 C103 H10F 109.6 . . ?
N102 C103 C104 110.5(4) . . ?
H10E C103 H10F 108.1 . . ?
C104 C103 H10E 109.6 . . ?
C104 C103 H10F 109.6 . . ?
N103 C104 C103 110.9(3) . . ?
N103 C104 H10G 109.5 . . ?
N103 C104 H10H 109.5 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 108.0 . . ?
N103 C105 H10I 109.4 . . ?
N103 C105 H10J 109.4 . . ?
N103 C105 C106 111.2(4) . . ?
H10I C105 H10J 108.0 . . ?
C106 C105 H10I 109.4 . . ?
C106 C105 H10J 109.4 . . ?
N101 C106 C105 111.5(3) . . ?
N101 C106 H10K 109.3 . . ?
N101 C106 H10L 109.3 . . ?
C105 C106 H10K 109.3 . . ?
C105 C106 H10L 109.3 . . ?
H10K C106 H10L 108.0 . . ?
N101 C107 H10M 108.7 . . ?
N101 C107 H10N 108.7 . . ?
N101 C107 C108 114.3(3) . . ?
H10M C107 H10N 107.6 . . ?
C108 C107 H10M 108.7 . . ?
C108 C107 H10N 108.7 . . ?
C109 C108 C107 119.0(4) . . ?
C113 C108 C107 120.5(4) . . ?
C113 C108 C109 120.5(4) . . ?
O101 C109 C108 123.1(4) . . ?
O101 C109 C110 119.2(4) . . ?
C108 C109 C110 117.6(4) . . ?
O102 C110 C109 113.6(4) . . ?
O102 C110 C111 125.4(4) . . ?
C111 C110 C109 121.0(4) . . ?
C110 C111 H111 119.8 . . ?
C110 C111 C112 120.4(4) . . ?
C112 C111 H111 119.8 . . ?
C111 C112 C114 119.5(5) . . ?
C113 C112 C111 119.0(4) . . ?
C113 C112 C114 121.5(5) . . ?
C108 C113 H113 119.3 . . ?
C112 C113 C108 121.5(4) . . ?
C112 C113 H113 119.3 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O102 C115 H11D 109.5 . . ?
O102 C115 H11E 109.5 . . ?
O102 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
N102 C116 H11G 109.0 . . ?
N102 C116 H11H 109.0 . . ?
N102 C116 C117 113.0(4) . . ?
H11G C116 H11H 107.8 . . ?
C117 C116 H11G 109.0 . . ?
C117 C116 H11H 109.0 . . ?
C118 C117 C116 119.5(4) . . ?
C122 C117 C116 121.4(5) . . ?
C122 C117 C118 119.0(5) . . ?
O103 C118 C117 122.1(4) . . ?
O103 C118 C119 118.6(5) . . ?
C117 C118 C119 119.4(5) . . ?
O104 C119 C118 113.5(5) . . ?
C120 C119 O104 126.2(6) . . ?
C120 C119 C118 120.3(6) . . ?
C119 C120 H120 119.3 . . ?
C119 C120 C121 121.4(6) . . ?
C121 C120 H120 119.3 . . ?
C120 C121 C122 119.5(5) . . ?
C120 C121 C123 122.1(8) . . ?
C122 C121 C123 118.5(8) . . ?
C117 C122 C121 120.4(6) . . ?
C117 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
O104 C124 H12D 109.5 . . ?
O104 C124 H12E 109.5 . . ?
O104 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
N103 C125 H12G 108.9 . . ?
N103 C125 H12H 108.9 . . ?
N103 C125 C126 113.3(4) . . ?
H12G C125 H12H 107.7 . . ?
C126 C125 H12G 108.9 . . ?
C126 C125 H12H 108.9 . . ?
C127 C126 C125 119.0(4) . . ?
C127 C126 C131 119.5(4) . . ?
C131 C126 C125 121.5(4) . . ?
O105 C127 C126 121.6(4) . . ?
O105 C127 C128 119.3(4) . . ?
C126 C127 C128 119.1(4) . . ?
O106 C128 C127 114.9(4) . . ?
O106 C128 C129 124.6(4) . . ?
C129 C128 C127 120.5(5) . . ?
C128 C129 H129 119.7 . . ?
C128 C129 C130 120.5(5) . . ?
C130 C129 H129 119.7 . . ?
C129 C130 C132 120.0(5) . . ?
C131 C130 C129 119.1(4) . . ?
C131 C130 C132 120.9(5) . . ?
C126 C131 H131 119.4 . . ?
C130 C131 C126 121.2(5) . . ?
C130 C131 H131 119.4 . . ?
C130 C132 H13A 109.5 . . ?
C130 C132 H13B 109.5 . . ?
C130 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
O106 C133 H13D 109.5 . . ?
O106 C133 H13E 109.5 . . ?
O106 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
O51 Cl1 O54 109.9(6) . . ?
O52 Cl1 O51 105.2(5) . . ?
O52 Cl1 O53 114.4(6) . . ?
O52 Cl1 O54 109.4(6) . . ?
O53 Cl1 O51 111.3(6) . . ?
O53 Cl1 O54 106.7(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd O101 C109 C108 -116.3(4) . . . . ?
Nd O101 C109 C110 64.1(6) . . . . ?
Nd O103 C118 C117 -121.0(5) . . . . ?
Nd O103 C118 C119 59.5(7) . . . . ?
Nd O105 C127 C126 -117.5(5) . . . . ?
Nd O105 C127 C128 62.9(7) . . . . ?
Ni1 O101 C109 C108 31.8(5) . . . . ?
Ni1 O101 C109 C110 -147.8(3) . . . . ?
Ni1 O103 C118 C117 34.2(6) . . . . ?
Ni1 O103 C118 C119 -145.3(3) . . . . ?
Ni1 O105 C127 C126 39.5(5) . . . . ?
Ni1 O105 C127 C128 -140.1(3) . . . . ?
Ni1 N101 C101 C102 -45.4(4) . . . . ?
Ni1 N101 C106 C105 -17.1(4) . . . . ?
Ni1 N101 C107 C108 66.5(4) . . . . ?
Ni1 N102 C102 C101 -18.0(4) . . . . ?
Ni1 N102 C103 C104 -47.1(4) . . . . ?
Ni1 N102 C116 C117 66.0(4) . . . . ?
Ni1 N103 C104 C103 -20.0(4) . . . . ?
Ni1 N103 C105 C106 -47.4(4) . . . . ?
Ni1 N103 C125 C126 65.8(4) . . . . ?
O101 C109 C110 O102 -1.9(6) . . . . ?
O101 C109 C110 C111 178.8(4) . . . . ?
O102 C110 C111 C112 180.0(4) . . . . ?
O103 C118 C119 O104 -2.2(6) . . . . ?
O103 C118 C119 C120 178.5(5) . . . . ?
O104 C119 C120 C121 179.7(6) . . . . ?
O105 C127 C128 O106 -0.2(6) . . . . ?
O105 C127 C128 C129 178.3(4) . . . . ?
O106 C128 C129 C130 178.0(5) . . . . ?
N101 C101 C102 N102 43.4(5) . . . . ?
N101 C107 C108 C109 -59.6(5) . . . . ?
N101 C107 C108 C113 122.3(4) . . . . ?
N102 C103 C104 N103 46.2(5) . . . . ?
N102 C116 C117 C118 -63.1(6) . . . . ?
N102 C116 C117 C122 120.0(5) . . . . ?
N103 C105 C106 N101 44.8(5) . . . . ?
N103 C125 C126 C127 -62.2(5) . . . . ?
N103 C125 C126 C131 117.2(5) . . . . ?
C101 N101 C106 C105 -132.6(4) . . . . ?
C101 N101 C107 C108 -177.7(4) . . . . ?
C102 N102 C103 C104 71.0(5) . . . . ?
C102 N102 C116 C117 -55.7(5) . . . . ?
C103 N102 C102 C101 -132.9(4) . . . . ?
C103 N102 C116 C117 -179.8(4) . . . . ?
C104 N103 C105 C106 70.3(4) . . . . ?
C104 N103 C125 C126 -55.7(5) . . . . ?
C105 N103 C104 C103 -134.2(4) . . . . ?
C105 N103 C125 C126 179.9(4) . . . . ?
C106 N101 C101 C102 71.9(4) . . . . ?
C106 N101 C107 C108 -54.1(5) . . . . ?
C107 N101 C101 C102 -164.7(3) . . . . ?
C107 N101 C106 C105 105.0(4) . . . . ?
C107 C108 C109 O101 4.5(6) . . . . ?
C107 C108 C109 C110 -175.9(4) . . . . ?
C107 C108 C113 C112 176.0(4) . . . . ?
C108 C109 C110 O102 178.5(4) . . . . ?
C108 C109 C110 C111 -0.8(6) . . . . ?
C109 C108 C113 C112 -2.0(7) . . . . ?
C109 C110 C111 C112 -0.7(7) . . . . ?
C110 C111 C112 C113 0.9(7) . . . . ?
C110 C111 C112 C114 -176.9(4) . . . . ?
C111 C112 C113 C108 0.4(7) . . . . ?
C113 C108 C109 O101 -177.4(4) . . . . ?
C113 C108 C109 C110 2.2(6) . . . . ?
C114 C112 C113 C108 178.3(4) . . . . ?
C115 O102 C110 C109 -175.3(4) . . . . ?
C115 O102 C110 C111 4.0(6) . . . . ?
C116 N102 C102 C101 103.7(4) . . . . ?
C116 N102 C103 C104 -164.6(4) . . . . ?
C116 C117 C118 O103 6.3(7) . . . . ?
C116 C117 C118 C119 -174.2(4) . . . . ?
C116 C117 C122 C121 174.5(5) . . . . ?
C117 C118 C119 O104 178.2(4) . . . . ?
C117 C118 C119 C120 -1.0(7) . . . . ?
C118 C117 C122 C121 -2.4(8) . . . . ?
C118 C119 C120 C121 -1.1(9) . . . . ?
C119 C120 C121 C122 1.5(9) . . . . ?
C119 C120 C121 C123 -179.1(6) . . . . ?
C120 C121 C122 C117 0.3(9) . . . . ?
C122 C117 C118 O103 -176.7(5) . . . . ?
C122 C117 C118 C119 2.8(7) . . . . ?
C123 C121 C122 C117 -179.1(6) . . . . ?
C124 O104 C119 C118 -167.8(5) . . . . ?
C124 O104 C119 C120 11.4(8) . . . . ?
C125 N103 C104 C103 102.0(4) . . . . ?
C125 N103 C105 C106 -165.6(4) . . . . ?
C125 C126 C127 O105 2.8(6) . . . . ?
C125 C126 C127 C128 -177.6(4) . . . . ?
C125 C126 C131 C130 177.6(4) . . . . ?
C126 C127 C128 O106 -179.9(4) . . . . ?
C126 C127 C128 C129 -1.3(7) . . . . ?
C127 C126 C131 C130 -3.0(7) . . . . ?
C127 C128 C129 C130 -0.3(8) . . . . ?
C128 C129 C130 C131 0.3(8) . . . . ?
C128 C129 C130 C132 179.5(5) . . . . ?
C129 C130 C131 C126 1.3(8) . . . . ?
C131 C126 C127 O105 -176.6(4) . . . . ?
C131 C126 C127 C128 3.0(6) . . . . ?
C132 C130 C131 C126 -177.8(5) . . . . ?
C133 O106 C128 C127 -173.4(5) . . . . ?
C133 O106 C128 C129 8.2(7) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -35 6 0.0379 -1.0023 -35.0031 5.9851 -0.9601 0.2268 0.0969
-3 28 -20 0.0667 -2.9995 28.0138 -19.9839 0.9313 0.2604 -0.2848
-13 22 -13 0.1057 -13.0000 22.0059 -12.9846 0.8144 0.5718 0.2297
16 -15 -8 0.0814 15.9990 -14.9886 -8.0095 -0.4862 -0.3468 -0.8040
3 -18 27 0.0526 3.0009 -18.0200 26.9866 -0.7262 -0.4815 0.4665
-10 29 -8 0.0654 -9.9989 29.0023 -7.9836 0.9275 0.2969 0.2488
-17 -11 -5 0.0964 -17.0022 -10.9997 -4.9981 -0.0801 0.8610 0.4870
-11 4 25 0.0823 -10.9983 3.9768 25.0003 0.0070 -0.0818 0.9841
17 5 -11 0.0869 17.0004 5.0129 -11.0012 0.0547 -0.5016 -0.8654
2 13 30 0.0686 2.0035 12.9756 29.9989 0.0740 -0.7679 0.6398
-2 -13 -30 0.0686 -2.0035 -12.9756 -29.9989 -0.0740 0.7679 -0.6398
-12 3 24 0.1165 -11.9985 2.9775 24.0004 -0.0011 -0.0145 0.9958
12 -6 -23 0.0913 11.9983 -5.9781 -23.0018 -0.0860 0.0213 -0.9796
-8 -24 19 0.0839 -8.0008 -24.0160 18.9892 -0.7093 0.1576 0.6753
-7 30 11 0.0770 -6.9971 29.9877 11.0122 0.7670 -0.1952 0.5744
0 36 -5 0.0444 0.0024 36.0020 -4.9845 0.9880 -0.2153 -0.0351
13 14 18 0.0866 13.0032 13.9880 17.9981 0.0910 -0.9793 -0.0365

_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            12.94541(18)
_cell_oxdiff_length_b            25.5402(4)
_cell_oxdiff_length_c            22.8995(3)
_cell_oxdiff_angle_alpha         89.9442(13)
_cell_oxdiff_angle_beta          89.9780(12)
_cell_oxdiff_angle_gamma         90.0040(12)
_cell_oxdiff_volume              7571.2(2)
_cell_oxdiff_measurement_reflns_used 47829
_diffrn_measurement_specimen_support 'polyimid foil'


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co_mg70
_database_code_depnum_ccdc_archive 'CCDC 1458677'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_audit_creation_date             2015-12-15

_audit_block_code                co_mg70
_audit_block_refno               2221
_audit_block_usercomment         MG423


_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C66 H86 N6 Ni2 O13 Sm, Cl O4, 2(C H4 O)'
_chemical_formula_sum            'C68 H94 Cl N6 Ni2 O19 Sm'
_chemical_formula_weight         1602.71
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'light purple'
_diffrn_ambient_temperature      100(1)
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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'C 2/c'
_symmetry_int_tables_number      15

_chemical_absolute_configuration .

_space_group_name_Hall           '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.645(10)
_cell_length_b                   18.946(10)
_cell_length_c                   19.212(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.102(12)
_cell_angle_gamma                90
_cell_volume                     6757(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8104
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  0.8497
_exptl_absorpt_correction_T_min  0.7481

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3324
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            81387
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.589
_diffrn_reflns_theta_min         2.103
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8691
_reflns_number_total             10382
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        
'SAINT V8.34A (Bruker AXS, 1997-2013),SADABS-2014_4 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.405
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         10382
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.069
_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)+(0.0429P)²+10.3851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0833
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl-O51 \\sim Cl-O52 \\sim Cl-O53
 with sigma of 0.005
 O51-O52 \\sim O51-O53 \\sim O52-O53
 with sigma of 0.01
3. Rigid body (RIGU) restrains
 Cl, O101, O102, O103, O104, O105, O106, O107, O51, O52, O53, O71
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O107(0.5) Cl(0.5) O52(0.5) O53(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C116(H11G,H11H), C125(H12G,H12H)
5.b Aromatic/amide H refined with riding coordinates:
 C111(H111), C113(H113), C120(H120), C122(H122), C129(H129), C131(H131)
5.c Idealised Me refined as rotating group:
 C114(H11A,H11B,H11C), C115(H11D,H11E,H11F), C123(H12A,H12B,H12C), C124(H12D,
 H12E,H12F), C132(H13A,H13B,H13C), C133(H13D,H13E,H13F), C71(H71A,H71B,H71C)
5.d Idealised tetrahedral OH refined as rotating group:
 O71(H71)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Sm Sm 0.5000 0.33418(2) 0.2500 0.01220(4) Uani 1 2 d S T P . .
Ni1 Ni 0.53469(2) 0.31326(2) 0.41732(2) 0.01003(6) Uani 1 1 d . . . . .
O101 O 0.49942(8) 0.24551(7) 0.33158(7) 0.0128(3) Uani 1 1 d . U . . .
O102 O 0.38719(8) 0.17377(8) 0.25467(8) 0.0169(3) Uani 1 1 d . U . . .
O103 O 0.45708(7) 0.37906(8) 0.34800(7) 0.0121(3) Uani 1 1 d . U . . .
O104 O 0.39641(9) 0.50372(9) 0.29690(9) 0.0221(3) Uani 1 1 d . U . . .
O105 O 0.59949(8) 0.34461(8) 0.35740(8) 0.0168(3) Uani 1 1 d . U . . .
O106 O 0.70548(9) 0.32236(8) 0.30593(9) 0.0184(3) Uani 1 1 d . U . . .
O107 O 0.51802(18) 0.46011(16) 0.26820(19) 0.0216(7) Uani 0.5 1 d . U . . .
N101 N 0.60577(9) 0.24014(10) 0.48428(9) 0.0135(3) Uani 1 1 d . . . . .
N102 N 0.46966(9) 0.28596(9) 0.47841(9) 0.0119(3) Uani 1 1 d . . . . .
N103 N 0.58206(9) 0.38613(9) 0.49802(9) 0.0123(3) Uani 1 1 d . . . . .
C101 C 0.57290(11) 0.20727(12) 0.53613(11) 0.0155(4) Uani 1 1 d . . . . .
H10A H 0.5916 0.2309 0.5847 0.019 Uiso 1 1 calc R . . . .
H10B H 0.5867 0.1569 0.5430 0.019 Uiso 1 1 calc R . . . .
C102 C 0.49106(11) 0.21338(11) 0.50703(11) 0.0148(4) Uani 1 1 d . . . . .
H10C H 0.4711 0.1786 0.4671 0.018 Uiso 1 1 calc R . . . .
H10D H 0.4712 0.2029 0.5471 0.018 Uiso 1 1 calc R . . . .
C103 C 0.48340(11) 0.33780(11) 0.54009(11) 0.0143(4) Uani 1 1 d . . . . .
H10E H 0.5128 0.3150 0.5866 0.017 Uiso 1 1 calc R . . . .
H10F H 0.4369 0.3519 0.5456 0.017 Uiso 1 1 calc R . . . .
C104 C 0.52249(11) 0.40353(11) 0.52677(11) 0.0142(4) Uani 1 1 d . . . . .
H10G H 0.4875 0.4346 0.4911 0.017 Uiso 1 1 calc R . . . .
H10H H 0.5422 0.4298 0.5736 0.017 Uiso 1 1 calc R . . . .
C105 C 0.64447(11) 0.35173(12) 0.55384(11) 0.0157(4) Uani 1 1 d . . . . .
H10I H 0.6310 0.3394 0.5977 0.019 Uiso 1 1 calc R . . . .
H10J H 0.6852 0.3854 0.5695 0.019 Uiso 1 1 calc R . . . .
C106 C 0.66845(11) 0.28480(12) 0.52349(11) 0.0153(4) Uani 1 1 d . . . . .
H10K H 0.6946 0.2981 0.4892 0.018 Uiso 1 1 calc R . . . .
H10L H 0.7019 0.2576 0.5646 0.018 Uiso 1 1 calc R . . . .
C107 C 0.62454(11) 0.18631(11) 0.43675(12) 0.0149(4) Uani 1 1 d . . . . .
H10M H 0.6624 0.1547 0.4681 0.018 Uiso 1 1 calc R . . . .
H10N H 0.6444 0.2105 0.4019 0.018 Uiso 1 1 calc R . . . .
C108 C 0.56023(11) 0.14243(11) 0.39364(11) 0.0135(4) Uani 1 1 d . . . . .
C109 C 0.50196(11) 0.17569(10) 0.34198(11) 0.0126(4) Uani 1 1 d . . . . .
C110 C 0.44217(11) 0.13515(11) 0.30185(11) 0.0137(4) Uani 1 1 d . . . . .
C111 C 0.44132(12) 0.06286(11) 0.31226(12) 0.0174(4) Uani 1 1 d . . . . .
H111 H 0.4009 0.0359 0.2840 0.021 Uiso 1 1 calc R . . . .
C112 C 0.49964(12) 0.02906(11) 0.36416(14) 0.0199(4) Uani 1 1 d . . . . .
C113 C 0.55791(12) 0.06983(12) 0.40419(12) 0.0174(4) Uani 1 1 d . . . . .
H113 H 0.5974 0.0476 0.4399 0.021 Uiso 1 1 calc R . . . .
C114 C 0.49763(15) -0.04988(13) 0.37505(18) 0.0323(6) Uani 1 1 d . . . . .
H11A H 0.4475 -0.0654 0.3631 0.048 Uiso 1 1 calc GR . . . .
H11B H 0.5243 -0.0616 0.4265 0.048 Uiso 1 1 calc GR . . . .
H11C H 0.5198 -0.0739 0.3427 0.048 Uiso 1 1 calc GR . . . .
C115 C 0.32400(12) 0.13701(13) 0.21522(12) 0.0203(4) Uani 1 1 d . . . . .
H11D H 0.3352 0.1022 0.1828 0.030 Uiso 1 1 calc GR . . . .
H11E H 0.2881 0.1704 0.1855 0.030 Uiso 1 1 calc GR . . . .
H11F H 0.3048 0.1128 0.2499 0.030 Uiso 1 1 calc GR . . . .
C116 C 0.39323(10) 0.28351(11) 0.42943(11) 0.0129(4) Uani 1 1 d . . . . .
H11G H 0.3636 0.2635 0.4575 0.016 Uiso 1 1 calc R . . . .
H11H H 0.3897 0.2511 0.3880 0.016 Uiso 1 1 calc R . . . .
C117 C 0.36222(10) 0.35369(11) 0.39857(10) 0.0119(4) Uani 1 1 d . . . . .
C118 C 0.39519(10) 0.39614(11) 0.35879(10) 0.0116(4) Uani 1 1 d . . . . .
C119 C 0.35950(11) 0.45987(11) 0.32945(11) 0.0140(4) Uani 1 1 d . . . . .
C120 C 0.29223(11) 0.47613(12) 0.33339(11) 0.0164(4) Uani 1 1 d . . . . .
H120 H 0.2688 0.5183 0.3112 0.020 Uiso 1 1 calc R . . . .
C121 C 0.25814(11) 0.43126(12) 0.36957(11) 0.0151(4) Uani 1 1 d . . . . .
C122 C 0.29523(11) 0.37225(12) 0.40379(11) 0.0145(4) Uani 1 1 d . . . . .
H122 H 0.2745 0.3432 0.4319 0.017 Uiso 1 1 calc R . . . .
C123 C 0.18234(12) 0.44539(14) 0.36829(13) 0.0237(5) Uani 1 1 d . . . . .
H12A H 0.1797 0.4927 0.3878 0.035 Uiso 1 1 calc GR . . . .
H12B H 0.1686 0.4103 0.3987 0.035 Uiso 1 1 calc GR . . . .
H12C H 0.1494 0.4424 0.3175 0.035 Uiso 1 1 calc GR . . . .
C124 C 0.35776(13) 0.56069(13) 0.25231(13) 0.0230(5) Uani 1 1 d . . . . .
H12D H 0.3167 0.5419 0.2124 0.034 Uiso 1 1 calc GR . . . .
H12E H 0.3898 0.5863 0.2313 0.034 Uiso 1 1 calc GR . . . .
H12F H 0.3403 0.5929 0.2827 0.034 Uiso 1 1 calc GR . . . .
C125 C 0.60283(11) 0.45136(11) 0.46580(11) 0.0144(4) Uani 1 1 d . . . . .
H12G H 0.6186 0.4877 0.5049 0.017 Uiso 1 1 calc R . . . .
H12H H 0.5597 0.4698 0.4271 0.017 Uiso 1 1 calc R . . . .
C126 C 0.66207(11) 0.44049(11) 0.43282(11) 0.0139(4) Uani 1 1 d . . . . .
C127 C 0.65622(11) 0.38788(11) 0.38053(11) 0.0132(4) Uani 1 1 d . . . . .
C128 C 0.71334(11) 0.37899(11) 0.35195(11) 0.0133(4) Uani 1 1 d . . . . .
C129 C 0.77089(11) 0.42581(12) 0.37019(11) 0.0158(4) Uani 1 1 d . . . . .
H129 H 0.8084 0.4199 0.3496 0.019 Uiso 1 1 calc R . . . .
C130 C 0.77404(11) 0.48176(12) 0.41883(11) 0.0164(4) Uani 1 1 d . . . . .
C131 C 0.72069(11) 0.48721(12) 0.45100(11) 0.0155(4) Uani 1 1 d . . . . .
H131 H 0.7238 0.5234 0.4862 0.019 Uiso 1 1 calc R . . . .
C132 C 0.83271(13) 0.53711(13) 0.43233(13) 0.0229(5) Uani 1 1 d . . . . .
H13A H 0.8789 0.5140 0.4383 0.034 Uiso 1 1 calc GR . . . .
H13B H 0.8361 0.5636 0.4771 0.034 Uiso 1 1 calc GR . . . .
H13C H 0.8211 0.5695 0.3903 0.034 Uiso 1 1 calc GR . . . .
C133 C 0.76030(12) 0.31030(13) 0.27433(12) 0.0202(4) Uani 1 1 d . . . . .
H13D H 0.7472 0.2697 0.2410 0.030 Uiso 1 1 calc GR . . . .
H13E H 0.8059 0.3006 0.3135 0.030 Uiso 1 1 calc GR . . . .
H13F H 0.7657 0.3522 0.2467 0.030 Uiso 1 1 calc GR . . . .
Cl Cl 0.48665(8) 0.74268(7) 0.25962(8) 0.0353(3) Uani 0.5 1 d D U . . .
O51 O 0.53359(17) 0.78142(19) 0.31236(15) 0.0852(10) Uani 1 1 d D U . . .
O52 O 0.4235(2) 0.7397(3) 0.2767(3) 0.0636(15) Uani 0.5 1 d D U . . .
O53 O 0.5142(3) 0.6747(2) 0.2713(3) 0.069(2) Uani 0.5 1 d D U . . .
O71 O 0.33513(12) 0.24800(13) 0.57740(12) 0.0423(5) Uani 1 1 d . U . . .
H71 H 0.3711 0.2377 0.6140 0.063 Uiso 1 1 calc GR . . . .
C71 C 0.29823(17) 0.30549(17) 0.59532(17) 0.0383(7) Uani 1 1 d . . . . .
H71A H 0.2523 0.3126 0.5558 0.057 Uiso 1 1 calc GR . . . .
H71B H 0.3277 0.3482 0.6010 0.057 Uiso 1 1 calc GR . . . .
H71C H 0.2892 0.2956 0.6416 0.057 Uiso 1 1 calc GR . . . .
H107 H 0.523(2) 0.4837(19) 0.226(2) 0.048(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm Ni1 3.0857(16) . ?
Sm Ni1 3.0857(16) 2_655 ?
Sm O101 2.3001(16) . ?
Sm O101 2.3000(16) 2_655 ?
Sm O103 2.4531(17) 2_655 ?
Sm O103 2.4531(16) . ?
Sm O105 2.3404(18) . ?
Sm O105 2.3404(18) 2_655 ?
Sm O107 2.420(3) . ?
Sm O107 2.421(3) 2_655 ?
Ni1 O101 2.0234(16) . ?
Ni1 O103 2.0792(15) . ?
Ni1 O105 2.0634(17) . ?
Ni1 N101 2.0852(18) . ?
Ni1 N102 2.0634(18) . ?
Ni1 N103 2.0570(18) . ?
O101 C109 1.336(2) . ?
O102 C110 1.372(3) . ?
O102 C115 1.409(3) . ?
O103 C118 1.338(2) . ?
O104 C119 1.380(3) . ?
O104 C124 1.432(3) . ?
O105 C127 1.337(2) . ?
O106 C128 1.367(3) . ?
O106 C133 1.417(3) . ?
O107 O107 0.816(7) 2_655 ?
O107 H107 0.96(3) . ?
N101 C101 1.489(3) . ?
N101 C106 1.481(3) . ?
N101 C107 1.494(3) . ?
N102 C102 1.490(3) . ?
N102 C103 1.494(3) . ?
N102 C116 1.489(3) . ?
N103 C104 1.485(3) . ?
N103 C105 1.489(3) . ?
N103 C125 1.498(3) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.524(3) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.528(3) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.533(3) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C107 C108 1.513(3) . ?
C108 C109 1.396(3) . ?
C108 C113 1.393(3) . ?
C109 C110 1.404(3) . ?
C110 C111 1.385(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.403(3) . ?
C112 C113 1.386(3) . ?
C112 C114 1.512(3) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C116 C117 1.501(3) . ?
C117 C118 1.405(3) . ?
C117 C122 1.397(3) . ?
C118 C119 1.417(3) . ?
C119 C120 1.383(3) . ?
C120 H120 0.9500 . ?
C120 C121 1.400(3) . ?
C121 C122 1.378(3) . ?
C121 C123 1.505(3) . ?
C122 H122 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C125 C126 1.510(3) . ?
C126 C127 1.393(3) . ?
C126 C131 1.403(3) . ?
C127 C128 1.411(3) . ?
C128 C129 1.389(3) . ?
C129 H129 0.9500 . ?
C129 C130 1.401(3) . ?
C130 C131 1.384(3) . ?
C130 C132 1.517(3) . ?
C131 H131 0.9500 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
Cl Cl 0.734(3) 2_655 ?
Cl O51 1.343(3) . ?
Cl O51 1.500(3) 2_655 ?
Cl O52 2.101(4) 2_655 ?
Cl O52 1.385(4) . ?
Cl O53 1.387(4) . ?
Cl O53 1.416(5) 2_655 ?
O51 Cl 1.500(3) 2_655 ?
O52 Cl 2.101(4) 2_655 ?
O53 Cl 1.416(5) 2_655 ?
O53 O53 0.824(11) 2_655 ?
O71 H71 0.8400 . ?
O71 C71 1.412(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni1 Sm Ni1 165.242(16) 2_655 . ?
O101 Sm Ni1 124.57(4) 2_655 . ?
O101 Sm Ni1 124.57(4) . 2_655 ?
O101 Sm Ni1 40.97(4) 2_655 2_655 ?
O101 Sm Ni1 40.97(4) . . ?
O101 Sm O101 86.17(8) 2_655 . ?
O101 Sm O103 148.84(5) 2_655 . ?
O101 Sm O103 69.54(6) 2_655 2_655 ?
O101 Sm O103 148.84(5) . 2_655 ?
O101 Sm O103 69.55(6) . . ?
O101 Sm O105 69.50(6) . . ?
O101 Sm O105 118.26(6) 2_655 . ?
O101 Sm O105 69.50(6) 2_655 2_655 ?
O101 Sm O105 118.26(6) . 2_655 ?
O101 Sm O107 130.88(10) 2_655 2_655 ?
O101 Sm O107 141.74(10) . 2_655 ?
O101 Sm O107 141.74(10) 2_655 . ?
O101 Sm O107 130.89(10) . . ?
O103 Sm Ni1 42.19(4) . . ?
O103 Sm Ni1 146.09(4) 2_655 . ?
O103 Sm Ni1 42.19(4) 2_655 2_655 ?
O103 Sm Ni1 146.09(4) . 2_655 ?
O103 Sm O103 139.44(7) . 2_655 ?
O105 Sm Ni1 139.94(4) 2_655 . ?
O105 Sm Ni1 41.96(4) . . ?
O105 Sm Ni1 139.94(4) . 2_655 ?
O105 Sm Ni1 41.96(4) 2_655 2_655 ?
O105 Sm O103 104.47(6) . 2_655 ?
O105 Sm O103 72.04(6) . . ?
O105 Sm O103 72.04(6) 2_655 2_655 ?
O105 Sm O103 104.46(6) 2_655 . ?
O105 Sm O105 170.31(8) . 2_655 ?
O105 Sm O107 75.46(9) 2_655 2_655 ?
O105 Sm O107 94.85(9) . 2_655 ?
O105 Sm O107 94.85(9) 2_655 . ?
O105 Sm O107 75.46(9) . . ?
O107 Sm Ni1 90.24(9) . . ?
O107 Sm Ni1 104.42(9) . 2_655 ?
O107 Sm Ni1 104.42(9) 2_655 . ?
O107 Sm Ni1 90.23(9) 2_655 2_655 ?
O107 Sm O103 72.45(10) . 2_655 ?
O107 Sm O103 67.56(10) 2_655 2_655 ?
O107 Sm O103 72.45(10) 2_655 . ?
O107 Sm O103 67.56(10) . . ?
O107 Sm O107 19.41(16) . 2_655 ?
O101 Ni1 Sm 48.19(5) . . ?
O101 Ni1 O103 82.81(7) . . ?
O101 Ni1 O105 80.67(7) . . ?
O101 Ni1 N101 93.59(7) . . ?
O101 Ni1 N102 101.14(7) . . ?
O101 Ni1 N103 171.61(6) . . ?
O103 Ni1 Sm 52.41(4) . . ?
O103 Ni1 N101 174.93(6) . . ?
O105 Ni1 Sm 49.31(5) . . ?
O105 Ni1 O103 85.82(7) . . ?
O105 Ni1 N101 97.15(7) . . ?
O105 Ni1 N102 177.77(7) . . ?
N101 Ni1 Sm 127.09(5) . . ?
N102 Ni1 Sm 131.14(5) . . ?
N102 Ni1 O103 93.09(7) . . ?
N102 Ni1 N101 84.08(7) . . ?
N103 Ni1 Sm 126.17(6) . . ?
N103 Ni1 O103 97.84(7) . . ?
N103 Ni1 O105 91.02(7) . . ?
N103 Ni1 N101 86.24(8) . . ?
N103 Ni1 N102 87.20(7) . . ?
Ni1 O101 Sm 90.84(7) . . ?
C109 O101 Sm 144.74(13) . . ?
C109 O101 Ni1 121.34(12) . . ?
C110 O102 C115 117.15(17) . . ?
Ni1 O103 Sm 85.39(6) . . ?
C118 O103 Sm 139.51(12) . . ?
C118 O103 Ni1 123.96(12) . . ?
C119 O104 C124 118.07(17) . . ?
Ni1 O105 Sm 88.73(7) . . ?
C127 O105 Sm 135.20(13) . . ?
C127 O105 Ni1 126.19(13) . . ?
C128 O106 C133 117.58(17) . . ?
Sm O107 H107 113(2) . . ?
O107 O107 Sm 80.30(8) 2_655 . ?
O107 O107 H107 65(2) 2_655 . ?
C101 N101 Ni1 109.94(13) . . ?
C101 N101 C107 111.79(17) . . ?
C106 N101 Ni1 102.22(13) . . ?
C106 N101 C101 111.66(16) . . ?
C106 N101 C107 111.76(16) . . ?
C107 N101 Ni1 109.02(13) . . ?
C102 N102 Ni1 106.79(12) . . ?
C102 N102 C103 110.99(16) . . ?
C103 N102 Ni1 107.55(13) . . ?
C116 N102 Ni1 109.41(12) . . ?
C116 N102 C102 107.99(16) . . ?
C116 N102 C103 113.87(16) . . ?
C104 N103 Ni1 102.25(12) . . ?
C104 N103 C105 113.12(16) . . ?
C104 N103 C125 108.96(16) . . ?
C105 N103 Ni1 108.17(13) . . ?
C105 N103 C125 112.79(16) . . ?
C125 N103 Ni1 111.07(12) . . ?
N101 C101 H10A 109.4 . . ?
N101 C101 H10B 109.4 . . ?
N101 C101 C102 111.05(16) . . ?
H10A C101 H10B 108.0 . . ?
C102 C101 H10A 109.4 . . ?
C102 C101 H10B 109.4 . . ?
N102 C102 C101 109.99(17) . . ?
N102 C102 H10C 109.7 . . ?
N102 C102 H10D 109.7 . . ?
C101 C102 H10C 109.7 . . ?
C101 C102 H10D 109.7 . . ?
H10C C102 H10D 108.2 . . ?
N102 C103 H10E 109.2 . . ?
N102 C103 H10F 109.2 . . ?
N102 C103 C104 111.91(16) . . ?
H10E C103 H10F 107.9 . . ?
C104 C103 H10E 109.2 . . ?
C104 C103 H10F 109.2 . . ?
N103 C104 C103 112.44(17) . . ?
N103 C104 H10G 109.1 . . ?
N103 C104 H10H 109.1 . . ?
C103 C104 H10G 109.1 . . ?
C103 C104 H10H 109.1 . . ?
H10G C104 H10H 107.8 . . ?
N103 C105 H10I 109.3 . . ?
N103 C105 H10J 109.3 . . ?
N103 C105 C106 111.78(16) . . ?
H10I C105 H10J 107.9 . . ?
C106 C105 H10I 109.3 . . ?
C106 C105 H10J 109.3 . . ?
N101 C106 C105 111.00(17) . . ?
N101 C106 H10K 109.4 . . ?
N101 C106 H10L 109.4 . . ?
C105 C106 H10K 109.4 . . ?
C105 C106 H10L 109.4 . . ?
H10K C106 H10L 108.0 . . ?
N101 C107 H10M 109.1 . . ?
N101 C107 H10N 109.1 . . ?
N101 C107 C108 112.39(17) . . ?
H10M C107 H10N 107.9 . . ?
C108 C107 H10M 109.1 . . ?
C108 C107 H10N 109.1 . . ?
C109 C108 C107 118.99(19) . . ?
C113 C108 C107 121.61(19) . . ?
C113 C108 C109 119.40(19) . . ?
O101 C109 C108 122.35(18) . . ?
O101 C109 C110 118.41(18) . . ?
C108 C109 C110 119.17(19) . . ?
O102 C110 C109 114.03(18) . . ?
O102 C110 C111 125.37(19) . . ?
C111 C110 C109 120.59(19) . . ?
C110 C111 H111 119.7 . . ?
C110 C111 C112 120.6(2) . . ?
C112 C111 H111 119.7 . . ?
C111 C112 C114 119.8(2) . . ?
C113 C112 C111 118.3(2) . . ?
C113 C112 C114 121.9(2) . . ?
C108 C113 H113 119.0 . . ?
C112 C113 C108 122.0(2) . . ?
C112 C113 H113 119.0 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O102 C115 H11D 109.5 . . ?
O102 C115 H11E 109.5 . . ?
O102 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
N102 C116 H11G 108.6 . . ?
N102 C116 H11H 108.6 . . ?
N102 C116 C117 114.64(17) . . ?
H11G C116 H11H 107.6 . . ?
C117 C116 H11G 108.6 . . ?
C117 C116 H11H 108.6 . . ?
C118 C117 C116 121.46(18) . . ?
C122 C117 C116 117.68(18) . . ?
C122 C117 C118 120.51(19) . . ?
O103 C118 C117 123.35(18) . . ?
O103 C118 C119 120.05(18) . . ?
C117 C118 C119 116.60(18) . . ?
O104 C119 C118 115.35(18) . . ?
O104 C119 C120 122.97(19) . . ?
C120 C119 C118 121.68(19) . . ?
C119 C120 H120 119.6 . . ?
C119 C120 C121 120.9(2) . . ?
C121 C120 H120 119.6 . . ?
C120 C121 C123 121.0(2) . . ?
C122 C121 C120 117.74(19) . . ?
C122 C121 C123 121.2(2) . . ?
C117 C122 H122 118.9 . . ?
C121 C122 C117 122.2(2) . . ?
C121 C122 H122 118.9 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
O104 C124 H12D 109.5 . . ?
O104 C124 H12E 109.5 . . ?
O104 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
N103 C125 H12G 108.7 . . ?
N103 C125 H12H 108.7 . . ?
N103 C125 C126 114.36(17) . . ?
H12G C125 H12H 107.6 . . ?
C126 C125 H12G 108.7 . . ?
C126 C125 H12H 108.7 . . ?
C127 C126 C125 120.48(18) . . ?
C127 C126 C131 119.87(19) . . ?
C131 C126 C125 119.47(18) . . ?
O105 C127 C126 122.78(18) . . ?
O105 C127 C128 118.67(18) . . ?
C126 C127 C128 118.53(19) . . ?
O106 C128 C127 114.18(18) . . ?
O106 C128 C129 125.10(18) . . ?
C129 C128 C127 120.72(19) . . ?
C128 C129 H129 119.8 . . ?
C128 C129 C130 120.42(19) . . ?
C130 C129 H129 119.8 . . ?
C129 C130 C132 120.2(2) . . ?
C131 C130 C129 118.66(19) . . ?
C131 C130 C132 121.1(2) . . ?
C126 C131 H131 119.3 . . ?
C130 C131 C126 121.5(2) . . ?
C130 C131 H131 119.3 . . ?
C130 C132 H13A 109.5 . . ?
C130 C132 H13B 109.5 . . ?
C130 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
O106 C133 H13D 109.5 . . ?
O106 C133 H13E 109.5 . . ?
O106 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
Cl Cl O51 87.3(3) 2_655 . ?
Cl Cl O51 63.5(2) 2_655 2_655 ?
Cl Cl O52 10.2(3) 2_655 2_655 ?
Cl Cl O52 164.4(4) 2_655 . ?
Cl Cl O53 77.1(3) 2_655 . ?
Cl Cl O53 72.6(3) 2_655 2_655 ?
O51 Cl O51 109.7(3) . 2_655 ?
O51 Cl O52 106.9(3) . . ?
O51 Cl O52 72.8(2) 2_655 2_655 ?
O51 Cl O52 79.7(2) . 2_655 ?
O51 Cl O53 104.5(3) . . ?
O51 Cl O53 136.4(3) . 2_655 ?
O52 Cl O51 104.5(3) . 2_655 ?
O52 Cl O52 173.4(3) . 2_655 ?
O52 Cl O53 100.0(4) . 2_655 ?
O52 Cl O53 104.8(4) . . ?
O53 Cl O51 95.5(3) 2_655 2_655 ?
O53 Cl O51 125.1(3) . 2_655 ?
O53 Cl O52 74.4(3) 2_655 2_655 ?
O53 Cl O52 72.7(4) . 2_655 ?
O53 Cl O53 34.2(4) . 2_655 ?
Cl O51 Cl 29.26(12) . 2_655 ?
Cl O52 Cl 5.40(13) . 2_655 ?
Cl O53 Cl 30.32(14) . 2_655 ?
O53 O53 Cl 74.9(3) 2_655 . ?
O53 O53 Cl 70.9(4) 2_655 2_655 ?
C71 O71 H71 109.5 . . ?
O71 C71 H71A 109.5 . . ?
O71 C71 H71B 109.5 . . ?
O71 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm O101 C109 C108 113.1(2) . . . . ?
Sm O101 C109 C110 -70.0(3) . . . . ?
Sm O103 C118 C117 104.6(2) . . . . ?
Sm O103 C118 C119 -75.4(3) . . . . ?
Sm O105 C127 C126 105.7(2) . . . . ?
Sm O105 C127 C128 -75.7(2) . . . . ?
Ni1 O101 C109 C108 -39.9(3) . . . . ?
Ni1 O101 C109 C110 136.92(16) . . . . ?
Ni1 O103 C118 C117 -25.2(3) . . . . ?
Ni1 O103 C118 C119 154.77(14) . . . . ?
Ni1 O105 C127 C126 -28.6(3) . . . . ?
Ni1 O105 C127 C128 150.05(15) . . . . ?
Ni1 N101 C101 C102 22.2(2) . . . . ?
Ni1 N101 C106 C105 47.38(18) . . . . ?
Ni1 N101 C107 C108 -65.13(19) . . . . ?
Ni1 N102 C102 C101 44.08(18) . . . . ?
Ni1 N102 C103 C104 15.91(19) . . . . ?
Ni1 N102 C116 C117 -66.75(18) . . . . ?
Ni1 N103 C104 C103 45.78(17) . . . . ?
Ni1 N103 C105 C106 18.2(2) . . . . ?
Ni1 N103 C125 C126 -66.75(19) . . . . ?
O101 C109 C110 O102 0.8(3) . . . . ?
O101 C109 C110 C111 -178.08(19) . . . . ?
O102 C110 C111 C112 -177.6(2) . . . . ?
O103 C118 C119 O104 -6.0(3) . . . . ?
O103 C118 C119 C120 173.76(18) . . . . ?
O104 C119 C120 C121 -177.43(19) . . . . ?
O105 C127 C128 O106 -4.1(3) . . . . ?
O105 C127 C128 C129 175.27(19) . . . . ?
O106 C128 C129 C130 -179.18(19) . . . . ?
N101 C101 C102 N102 -44.6(2) . . . . ?
N101 C107 C108 C109 63.0(2) . . . . ?
N101 C107 C108 C113 -117.1(2) . . . . ?
N102 C103 C104 N103 -43.4(2) . . . . ?
N102 C116 C117 C118 55.4(3) . . . . ?
N102 C116 C117 C122 -131.35(19) . . . . ?
N103 C105 C106 N101 -46.1(2) . . . . ?
N103 C125 C126 C127 53.1(3) . . . . ?
N103 C125 C126 C131 -131.7(2) . . . . ?
C101 N101 C106 C105 -70.1(2) . . . . ?
C101 N101 C107 C108 56.6(2) . . . . ?
C102 N102 C103 C104 132.39(17) . . . . ?
C102 N102 C116 C117 177.37(16) . . . . ?
C103 N102 C102 C101 -72.9(2) . . . . ?
C103 N102 C116 C117 53.6(2) . . . . ?
C104 N103 C105 C106 130.71(19) . . . . ?
C104 N103 C125 C126 -178.64(16) . . . . ?
C105 N103 C104 C103 -70.3(2) . . . . ?
C105 N103 C125 C126 54.9(2) . . . . ?
C106 N101 C101 C102 134.92(18) . . . . ?
C106 N101 C107 C108 -177.39(17) . . . . ?
C107 N101 C101 C102 -99.0(2) . . . . ?
C107 N101 C106 C105 163.84(17) . . . . ?
C107 C108 C109 O101 -3.2(3) . . . . ?
C107 C108 C109 C110 179.99(18) . . . . ?
C107 C108 C113 C112 -179.0(2) . . . . ?
C108 C109 C110 O102 177.79(18) . . . . ?
C108 C109 C110 C111 -1.1(3) . . . . ?
C109 C108 C113 C112 0.8(3) . . . . ?
C109 C110 C111 C112 1.2(3) . . . . ?
C110 C111 C112 C113 -0.3(3) . . . . ?
C110 C111 C112 C114 179.7(2) . . . . ?
C111 C112 C113 C108 -0.7(3) . . . . ?
C113 C108 C109 O101 176.93(19) . . . . ?
C113 C108 C109 C110 0.1(3) . . . . ?
C114 C112 C113 C108 179.2(2) . . . . ?
C115 O102 C110 C109 -176.99(18) . . . . ?
C115 O102 C110 C111 1.9(3) . . . . ?
C116 N102 C102 C101 161.66(16) . . . . ?
C116 N102 C103 C104 -105.50(19) . . . . ?
C116 C117 C118 O103 -2.7(3) . . . . ?
C116 C117 C118 C119 177.30(18) . . . . ?
C116 C117 C122 C121 -172.03(19) . . . . ?
C117 C118 C119 O104 173.97(17) . . . . ?
C117 C118 C119 C120 -6.2(3) . . . . ?
C118 C117 C122 C121 1.3(3) . . . . ?
C118 C119 C120 C121 2.8(3) . . . . ?
C119 C120 C121 C122 2.8(3) . . . . ?
C119 C120 C121 C123 -174.6(2) . . . . ?
C120 C121 C122 C117 -4.9(3) . . . . ?
C122 C117 C118 O103 -175.81(18) . . . . ?
C122 C117 C118 C119 4.2(3) . . . . ?
C123 C121 C122 C117 172.5(2) . . . . ?
C124 O104 C119 C118 166.48(19) . . . . ?
C124 O104 C119 C120 -13.3(3) . . . . ?
C125 N103 C104 C103 163.41(16) . . . . ?
C125 N103 C105 C106 -105.1(2) . . . . ?
C125 C126 C127 O105 -0.5(3) . . . . ?
C125 C126 C127 C128 -179.15(19) . . . . ?
C125 C126 C131 C130 -176.2(2) . . . . ?
C126 C127 C128 O106 174.64(18) . . . . ?
C126 C127 C128 C129 -6.0(3) . . . . ?
C127 C126 C131 C130 -1.0(3) . . . . ?
C127 C128 C129 C130 1.6(3) . . . . ?
C128 C129 C130 C131 3.2(3) . . . . ?
C128 C129 C130 C132 -173.6(2) . . . . ?
C129 C130 C131 C126 -3.5(3) . . . . ?
C131 C126 C127 O105 -175.67(19) . . . . ?
C131 C126 C127 C128 5.7(3) . . . . ?
C132 C130 C131 C126 173.2(2) . . . . ?
C133 O106 C128 C127 179.35(18) . . . . ?
C133 O106 C128 C129 0.1(3) . . . . ?
Cl Cl O53 O53 -78.0(10) 2_655 . . 2_655 ?
O51 Cl O51 Cl -60.51(18) 2_655 . . 2_655 ?
O51 Cl O52 Cl 38.2(8) 2_655 . . 2_655 ?
O51 Cl O52 Cl 154.5(10) . . . 2_655 ?
O51 Cl O53 Cl -83.7(3) . . . 2_655 ?
O51 Cl O53 Cl 43.8(3) 2_655 . . 2_655 ?
O51 Cl O53 O53 -161.7(9) . . . 2_655 ?
O51 Cl O53 O53 -34.2(12) 2_655 . . 2_655 ?
O52 Cl O51 Cl -173.3(3) . . . 2_655 ?
O52 Cl O51 Cl 6.94(19) 2_655 . . 2_655 ?
O52 Cl O53 Cl -9.6(3) 2_655 . . 2_655 ?
O52 Cl O53 Cl 164.0(4) . . . 2_655 ?
O52 Cl O53 O53 -87.6(10) 2_655 . . 2_655 ?
O52 Cl O53 O53 86.0(11) . . . 2_655 ?
O53 Cl O51 Cl 61.1(5) 2_655 . . 2_655 ?
O53 Cl O51 Cl 75.9(4) . . . 2_655 ?
O53 Cl O52 Cl -94.9(9) . . . 2_655 ?
O53 Cl O52 Cl -60.2(8) 2_655 . . 2_655 ?
O53 Cl O53 Cl 78.0(10) 2_655 . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'

_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co_mg68
_database_code_depnum_ccdc_archive 'CCDC 1458678'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_audit_creation_date             2014-11-16

_audit_block_code                co_mg68
_audit_block_refno               2209
_audit_block_usercomment         MG419


_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C66 H86 Eu N6 Ni2 O13, Cl O4, 2(C H4 O)'
_chemical_formula_sum            'C68 H94 Cl Eu N6 Ni2 O19'
_chemical_formula_weight         1604.32
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(1)
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'
Ni Ni 0.3393 1.1124 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'C 2/c'
_symmetry_int_tables_number      15

_chemical_absolute_configuration .

_space_group_name_Hall           '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.679(10)
_cell_length_b                   18.955(10)
_cell_length_c                   19.191(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.106(11)
_cell_angle_gamma                90
_cell_volume                     6765(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8188
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.45
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  0.8498
_exptl_absorpt_correction_T_min  0.7500

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            85272
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.456
_diffrn_reflns_theta_min         2.102
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9866
_reflns_number_total             11667
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        
'SAINT V8.34A (Bruker AXS, 1997-2013),SADABS-2014_4 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-14); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_shelxl_version_number           2014/6
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         11667
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.067
_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)+(0.0285P)²+11.0301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl-O51 \\sim Cl-O52 \\sim Cl-O53
 with sigma of 0.005
 O51-O52 \\sim O51-O53 \\sim O52-O53
 with sigma of 0.01
3. Rigid body (RIGU) restrains
 Cl, O101, O102, O103, O104, O105, O106, O107, O51, O52, O53, O71
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O107(0.5) Cl(0.5) O52(0.5) O53(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C116(H11G,H11H), C125(H12G,H12H)
5.b Aromatic/amide H refined with riding coordinates:
 C111(H111), C113(H113), C120(H120), C122(H122), C129(H129), C131(H131)
5.c Idealised Me refined as rotating group:
 C114(H11A,H11B,H11C), C115(H11D,H11E,H11F), C123(H12A,H12B,H12C), C124(H12D,
 H12E,H12F), C132(H13A,H13B,H13C), C133(H13D,H13E,H13F), C71(H71A,H71B,H71C)
5.d Idealised tetrahedral OH refined as rotating group:
 O71(H71)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Eu Eu 0.5000 0.33413(2) 0.2500 0.01067(3) Uani 1 2 d S T P . .
Ni1 Ni 0.53447(2) 0.31312(2) 0.41681(2) 0.00902(4) Uani 1 1 d . . . . .
O101 O 0.49933(6) 0.24551(6) 0.33093(6) 0.0115(2) Uani 1 1 d . . . . .
O102 O 0.38697(7) 0.17372(6) 0.25455(7) 0.0152(2) Uani 1 1 d . . . . .
O103 O 0.45664(6) 0.37864(6) 0.34728(6) 0.0112(2) Uani 1 1 d . . . . .
O104 O 0.39627(7) 0.50342(7) 0.29668(8) 0.0203(3) Uani 1 1 d . . . . .
O105 O 0.59911(7) 0.34457(7) 0.35659(7) 0.0156(2) Uani 1 1 d . . . . .
O106 O 0.70542(7) 0.32185(7) 0.30576(7) 0.0172(3) Uani 1 1 d . . . . .
O107 O 0.51668(16) 0.45921(13) 0.26762(17) 0.0212(7) Uani 0.5 1 d . . . . .
N101 N 0.60571(7) 0.24010(8) 0.48393(8) 0.0119(3) Uani 1 1 d . . . . .
N102 N 0.46968(7) 0.28567(7) 0.47806(7) 0.0110(3) Uani 1 1 d . . . . .
N103 N 0.58171(7) 0.38605(8) 0.49757(7) 0.0113(3) Uani 1 1 d . . . . .
C101 C 0.57303(9) 0.20719(9) 0.53576(9) 0.0142(3) Uani 1 1 d . . . . .
H10A H 0.5918 0.2307 0.5844 0.017 Uiso 1 1 calc R . . . .
H10B H 0.5868 0.1568 0.5425 0.017 Uiso 1 1 calc R . . . .
C102 C 0.49109(9) 0.21331(9) 0.50673(9) 0.0134(3) Uani 1 1 d . . . . .
H10C H 0.4711 0.1785 0.4668 0.016 Uiso 1 1 calc R . . . .
H10D H 0.4714 0.2029 0.5469 0.016 Uiso 1 1 calc R . . . .
C103 C 0.48335(9) 0.33751(9) 0.53997(9) 0.0131(3) Uani 1 1 d . . . . .
H10E H 0.5128 0.3147 0.5865 0.016 Uiso 1 1 calc R . . . .
H10F H 0.4369 0.3515 0.5455 0.016 Uiso 1 1 calc R . . . .
C104 C 0.52232(9) 0.40341(9) 0.52664(9) 0.0125(3) Uani 1 1 d . . . . .
H10G H 0.4873 0.4345 0.4911 0.015 Uiso 1 1 calc R . . . .
H10H H 0.5422 0.4296 0.5736 0.015 Uiso 1 1 calc R . . . .
C105 C 0.64419(9) 0.35187(9) 0.55338(9) 0.0141(3) Uani 1 1 d . . . . .
H10I H 0.6309 0.3396 0.5974 0.017 Uiso 1 1 calc R . . . .
H10J H 0.6848 0.3856 0.5688 0.017 Uiso 1 1 calc R . . . .
C106 C 0.66821(9) 0.28470(9) 0.52293(9) 0.0143(3) Uani 1 1 d . . . . .
H10K H 0.6942 0.2979 0.4885 0.017 Uiso 1 1 calc R . . . .
H10L H 0.7017 0.2576 0.5641 0.017 Uiso 1 1 calc R . . . .
C107 C 0.62439(9) 0.18636(9) 0.43627(10) 0.0137(3) Uani 1 1 d . . . . .
H10M H 0.6622 0.1547 0.4676 0.016 Uiso 1 1 calc R . . . .
H10N H 0.6442 0.2106 0.4015 0.016 Uiso 1 1 calc R . . . .
C108 C 0.56013(9) 0.14255(9) 0.39299(9) 0.0123(3) Uani 1 1 d . . . . .
C109 C 0.50179(9) 0.17579(8) 0.34145(9) 0.0115(3) Uani 1 1 d . . . . .
C110 C 0.44198(9) 0.13484(9) 0.30156(9) 0.0127(3) Uani 1 1 d . . . . .
C111 C 0.44135(10) 0.06268(9) 0.31204(10) 0.0161(3) Uani 1 1 d . . . . .
H111 H 0.4011 0.0356 0.2838 0.019 Uiso 1 1 calc R . . . .
C112 C 0.49946(10) 0.02921(9) 0.36382(11) 0.0182(3) Uani 1 1 d . . . . .
C113 C 0.55789(10) 0.06992(9) 0.40384(10) 0.0164(3) Uani 1 1 d . . . . .
H113 H 0.5974 0.0477 0.4396 0.020 Uiso 1 1 calc R . . . .
C114 C 0.49761(12) -0.04962(11) 0.37486(15) 0.0305(5) Uani 1 1 d . . . . .
H11A H 0.4480 -0.0645 0.3674 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.5280 -0.0617 0.4251 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.5156 -0.0738 0.3393 0.046 Uiso 1 1 calc GR . . . .
C115 C 0.32374(10) 0.13673(10) 0.21526(10) 0.0192(4) Uani 1 1 d . . . . .
H11D H 0.3349 0.1016 0.1832 0.029 Uiso 1 1 calc GR . . . .
H11E H 0.2879 0.1700 0.1852 0.029 Uiso 1 1 calc GR . . . .
H11F H 0.3045 0.1130 0.2501 0.029 Uiso 1 1 calc GR . . . .
C116 C 0.39340(9) 0.28307(9) 0.42916(9) 0.0123(3) Uani 1 1 d . . . . .
H11G H 0.3639 0.2630 0.4574 0.015 Uiso 1 1 calc R . . . .
H11H H 0.3898 0.2507 0.3877 0.015 Uiso 1 1 calc R . . . .
C117 C 0.36227(8) 0.35326(9) 0.39824(9) 0.0111(3) Uani 1 1 d . . . . .
C118 C 0.39506(8) 0.39564(9) 0.35829(8) 0.0106(3) Uani 1 1 d . . . . .
C119 C 0.35954(9) 0.45950(9) 0.32925(9) 0.0128(3) Uani 1 1 d . . . . .
C120 C 0.29245(9) 0.47587(9) 0.33363(9) 0.0151(3) Uani 1 1 d . . . . .
H120 H 0.2692 0.5181 0.3117 0.018 Uiso 1 1 calc R . . . .
C121 C 0.25848(9) 0.43113(10) 0.36979(9) 0.0143(3) Uani 1 1 d . . . . .
C122 C 0.29544(9) 0.37178(9) 0.40384(9) 0.0128(3) Uani 1 1 d . . . . .
H122 H 0.2748 0.3427 0.4319 0.015 Uiso 1 1 calc R . . . .
C123 C 0.18264(10) 0.44512(11) 0.36854(11) 0.0218(4) Uani 1 1 d . . . . .
H12A H 0.1801 0.4921 0.3889 0.033 Uiso 1 1 calc GR . . . .
H12B H 0.1687 0.4095 0.3983 0.033 Uiso 1 1 calc GR . . . .
H12C H 0.1498 0.4429 0.3176 0.033 Uiso 1 1 calc GR . . . .
C124 C 0.35799(10) 0.56041(10) 0.25212(11) 0.0206(4) Uani 1 1 d . . . . .
H12D H 0.3163 0.5419 0.2129 0.031 Uiso 1 1 calc GR . . . .
H12E H 0.3898 0.5852 0.2302 0.031 Uiso 1 1 calc GR . . . .
H12F H 0.3417 0.5933 0.2828 0.031 Uiso 1 1 calc GR . . . .
C125 C 0.60225(9) 0.45125(9) 0.46508(9) 0.0133(3) Uani 1 1 d . . . . .
H12G H 0.6177 0.4877 0.5040 0.016 Uiso 1 1 calc R . . . .
H12H H 0.5592 0.4694 0.4262 0.016 Uiso 1 1 calc R . . . .
C126 C 0.66154(9) 0.44045(9) 0.43230(9) 0.0122(3) Uani 1 1 d . . . . .
C127 C 0.65580(9) 0.38765(9) 0.37976(9) 0.0122(3) Uani 1 1 d . . . . .
C128 C 0.71320(9) 0.37873(9) 0.35155(9) 0.0130(3) Uani 1 1 d . . . . .
C129 C 0.77061(9) 0.42544(10) 0.36999(9) 0.0148(3) Uani 1 1 d . . . . .
H129 H 0.8081 0.4194 0.3495 0.018 Uiso 1 1 calc R . . . .
C130 C 0.77380(9) 0.48154(10) 0.41860(9) 0.0150(3) Uani 1 1 d . . . . .
C131 C 0.72021(9) 0.48707(9) 0.45062(9) 0.0139(3) Uani 1 1 d . . . . .
H131 H 0.7233 0.5233 0.4858 0.017 Uiso 1 1 calc R . . . .
C132 C 0.83242(11) 0.53646(11) 0.43238(11) 0.0222(4) Uani 1 1 d . . . . .
H13A H 0.8784 0.5132 0.4379 0.033 Uiso 1 1 calc GR . . . .
H13B H 0.8361 0.5626 0.4776 0.033 Uiso 1 1 calc GR . . . .
H13C H 0.8208 0.5692 0.3906 0.033 Uiso 1 1 calc GR . . . .
C133 C 0.76050(10) 0.30989(11) 0.27427(10) 0.0190(4) Uani 1 1 d . . . . .
H13D H 0.7475 0.2695 0.2407 0.028 Uiso 1 1 calc GR . . . .
H13E H 0.8059 0.3001 0.3135 0.028 Uiso 1 1 calc GR . . . .
H13F H 0.7661 0.3519 0.2469 0.028 Uiso 1 1 calc GR . . . .
Cl Cl 0.48670(7) 0.74258(6) 0.25950(7) 0.0340(3) Uani 0.5 1 d . . . . .
O51 O 0.53344(15) 0.78097(16) 0.31254(13) 0.0844(9) Uani 1 1 d . . . . .
O52 O 0.4235(2) 0.7399(2) 0.2769(2) 0.0618(12) Uani 0.5 1 d . . . . .
O53 O 0.5136(3) 0.67429(18) 0.2709(3) 0.0678(17) Uani 0.5 1 d . . . . .
O71 O 0.33513(11) 0.24791(11) 0.57756(10) 0.0425(4) Uani 1 1 d . . . . .
H71 H 0.3716 0.2383 0.6138 0.064 Uiso 1 1 calc GR . . . .
C71 C 0.29841(15) 0.30566(15) 0.59549(14) 0.0386(6) Uani 1 1 d . . . . .
H71A H 0.2519 0.3120 0.5566 0.058 Uiso 1 1 calc GR . . . .
H71B H 0.3273 0.3485 0.5997 0.058 Uiso 1 1 calc GR . . . .
H71C H 0.2906 0.2965 0.6425 0.058 Uiso 1 1 calc GR . . . .
H107 H 0.5264(16) 0.4795(15) 0.2319(17) 0.041(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu Ni1 3.0734(16) . ?
Eu Ni1 3.0734(16) 2_655 ?
Eu O101 2.2909(14) . ?
Eu O101 2.2909(14) 2_655 ?
Eu O103 2.4430(14) 2_655 ?
Eu O103 2.4430(14) . ?
Eu O105 2.3273(15) . ?
Eu O105 2.3274(15) 2_655 ?
Eu O107 2.402(3) . ?
Eu O107 2.402(3) 2_655 ?
Ni1 O101 2.0227(14) . ?
Ni1 O103 2.0811(13) . ?
Ni1 O105 2.0667(14) . ?
Ni1 N101 2.0877(15) . ?
Ni1 N102 2.0639(16) . ?
Ni1 N103 2.0576(16) . ?
O101 C109 1.335(2) . ?
O102 C110 1.375(2) . ?
O102 C115 1.412(2) . ?
O103 C118 1.336(2) . ?
O104 C119 1.379(2) . ?
O104 C124 1.430(2) . ?
O105 C127 1.336(2) . ?
O106 C128 1.368(2) . ?
O106 C133 1.421(2) . ?
O107 O107 0.773(6) 2_655 ?
O107 H107 0.86(3) . ?
N101 C101 1.487(2) . ?
N101 C106 1.478(2) . ?
N101 C107 1.493(2) . ?
N102 C102 1.487(2) . ?
N102 C103 1.497(2) . ?
N102 C116 1.488(2) . ?
N103 C104 1.488(2) . ?
N103 C105 1.489(2) . ?
N103 C125 1.498(2) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.528(2) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.530(2) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.539(2) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C107 C108 1.514(2) . ?
C108 C109 1.396(2) . ?
C108 C113 1.395(3) . ?
C109 C110 1.409(2) . ?
C110 C111 1.383(2) . ?
C111 H111 0.9500 . ?
C111 C112 1.398(3) . ?
C112 C113 1.389(3) . ?
C112 C114 1.511(3) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C116 C117 1.503(2) . ?
C117 C118 1.405(2) . ?
C117 C122 1.399(2) . ?
C118 C119 1.418(2) . ?
C119 C120 1.385(2) . ?
C120 H120 0.9500 . ?
C120 C121 1.397(3) . ?
C121 C122 1.382(2) . ?
C121 C123 1.508(3) . ?
C122 H122 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C125 C126 1.510(2) . ?
C126 C127 1.399(2) . ?
C126 C131 1.404(2) . ?
C127 C128 1.414(2) . ?
C128 C129 1.387(2) . ?
C129 H129 0.9500 . ?
C129 C130 1.402(3) . ?
C130 C131 1.387(2) . ?
C130 C132 1.512(3) . ?
C131 H131 0.9500 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
Cl Cl 0.729(2) 2_655 ?
Cl O51 1.341(3) . ?
Cl O51 1.496(3) 2_655 ?
Cl O52 2.103(4) 2_655 ?
Cl O52 1.390(3) . ?
Cl O53 1.389(3) . ?
Cl O53 1.419(4) 2_655 ?
O51 Cl 1.496(3) 2_655 ?
O52 Cl 2.103(4) 2_655 ?
O53 Cl 1.419(4) 2_655 ?
O53 O53 0.806(10) 2_655 ?
O71 H71 0.8400 . ?
O71 C71 1.415(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni1 Eu Ni1 165.110(14) 2_655 . ?
O101 Eu Ni1 124.26(4) 2_655 . ?
O101 Eu Ni1 124.26(4) . 2_655 ?
O101 Eu Ni1 41.15(3) 2_655 2_655 ?
O101 Eu Ni1 41.15(3) . . ?
O101 Eu O101 85.67(7) 2_655 . ?
O101 Eu O103 148.47(4) 2_655 . ?
O101 Eu O103 69.76(5) 2_655 2_655 ?
O101 Eu O103 148.46(4) . 2_655 ?
O101 Eu O103 69.76(5) . . ?
O101 Eu O105 69.85(5) . . ?
O101 Eu O105 117.98(5) 2_655 . ?
O101 Eu O105 69.85(5) 2_655 2_655 ?
O101 Eu O105 117.98(5) . 2_655 ?
O101 Eu O107 131.23(8) 2_655 2_655 ?
O101 Eu O107 142.03(9) . 2_655 ?
O101 Eu O107 142.03(9) 2_655 . ?
O101 Eu O107 131.23(8) . . ?
O103 Eu Ni1 42.43(3) . . ?
O103 Eu Ni1 145.85(3) 2_655 . ?
O103 Eu Ni1 42.43(3) 2_655 2_655 ?
O103 Eu Ni1 145.85(3) . 2_655 ?
O103 Eu O103 139.60(6) . 2_655 ?
O105 Eu Ni1 139.67(4) 2_655 . ?
O105 Eu Ni1 42.24(4) . . ?
O105 Eu Ni1 139.67(4) . 2_655 ?
O105 Eu Ni1 42.24(4) 2_655 2_655 ?
O105 Eu O103 103.92(6) . 2_655 ?
O105 Eu O103 72.59(6) . . ?
O105 Eu O103 72.59(6) 2_655 2_655 ?
O105 Eu O103 103.91(6) 2_655 . ?
O105 Eu O105 170.25(6) . 2_655 ?
O105 Eu O107 75.86(7) 2_655 2_655 ?
O105 Eu O107 94.38(8) . 2_655 ?
O105 Eu O107 94.38(7) 2_655 . ?
O105 Eu O107 75.87(7) . . ?
O107 Eu Ni1 90.45(8) . . ?
O107 Eu Ni1 104.36(7) . 2_655 ?
O107 Eu Ni1 104.36(7) 2_655 . ?
O107 Eu Ni1 90.45(8) 2_655 2_655 ?
O107 Eu O103 72.60(9) . 2_655 ?
O107 Eu O103 67.50(9) 2_655 2_655 ?
O107 Eu O103 72.60(9) 2_655 . ?
O107 Eu O103 67.51(9) . . ?
O107 Eu O107 18.52(14) . 2_655 ?
O101 Ni1 Eu 48.19(4) . . ?
O101 Ni1 O103 82.65(6) . . ?
O101 Ni1 O105 80.56(6) . . ?
O101 Ni1 N101 93.67(6) . . ?
O101 Ni1 N102 101.19(6) . . ?
O101 Ni1 N103 171.54(5) . . ?
O103 Ni1 Eu 52.38(3) . . ?
O103 Ni1 N101 174.83(5) . . ?
O105 Ni1 Eu 49.20(4) . . ?
O105 Ni1 O103 85.87(6) . . ?
O105 Ni1 N101 97.14(6) . . ?
N101 Ni1 Eu 127.11(4) . . ?
N102 Ni1 Eu 131.23(4) . . ?
N102 Ni1 O103 93.06(6) . . ?
N102 Ni1 O105 177.83(5) . . ?
N102 Ni1 N101 84.07(6) . . ?
N103 Ni1 Eu 126.07(5) . . ?
N103 Ni1 O103 97.95(6) . . ?
N103 Ni1 O105 91.05(6) . . ?
N103 Ni1 N101 86.22(7) . . ?
N103 Ni1 N102 87.22(6) . . ?
Ni1 O101 Eu 90.66(6) . . ?
C109 O101 Eu 145.11(10) . . ?
C109 O101 Ni1 121.21(10) . . ?
C110 O102 C115 116.82(14) . . ?
Ni1 O103 Eu 85.19(5) . . ?
C118 O103 Eu 140.00(10) . . ?
C118 O103 Ni1 123.91(10) . . ?
C119 O104 C124 118.39(14) . . ?
Ni1 O105 Eu 88.56(6) . . ?
C127 O105 Eu 135.46(11) . . ?
C127 O105 Ni1 126.16(11) . . ?
C128 O106 C133 117.28(14) . . ?
Eu O107 H107 113(2) . . ?
O107 O107 Eu 80.75(7) 2_655 . ?
O107 O107 H107 70(2) 2_655 . ?
C101 N101 Ni1 109.92(10) . . ?
C101 N101 C107 111.76(14) . . ?
C106 N101 Ni1 102.28(11) . . ?
C106 N101 C101 111.82(14) . . ?
C106 N101 C107 111.68(13) . . ?
C107 N101 Ni1 108.94(11) . . ?
C102 N102 Ni1 106.87(10) . . ?
C102 N102 C103 110.89(13) . . ?
C102 N102 C116 107.95(13) . . ?
C103 N102 Ni1 107.60(10) . . ?
C116 N102 Ni1 109.45(11) . . ?
C116 N102 C103 113.86(13) . . ?
C104 N103 Ni1 102.38(10) . . ?
C104 N103 C105 113.05(13) . . ?
C104 N103 C125 109.01(13) . . ?
C105 N103 Ni1 108.22(11) . . ?
C105 N103 C125 112.75(13) . . ?
C125 N103 Ni1 110.96(10) . . ?
N101 C101 H10A 109.4 . . ?
N101 C101 H10B 109.4 . . ?
N101 C101 C102 111.10(13) . . ?
H10A C101 H10B 108.0 . . ?
C102 C101 H10A 109.4 . . ?
C102 C101 H10B 109.4 . . ?
N102 C102 C101 110.02(14) . . ?
N102 C102 H10C 109.7 . . ?
N102 C102 H10D 109.7 . . ?
C101 C102 H10C 109.7 . . ?
C101 C102 H10D 109.7 . . ?
H10C C102 H10D 108.2 . . ?
N102 C103 H10E 109.2 . . ?
N102 C103 H10F 109.2 . . ?
N102 C103 C104 111.90(13) . . ?
H10E C103 H10F 107.9 . . ?
C104 C103 H10E 109.2 . . ?
C104 C103 H10F 109.2 . . ?
N103 C104 C103 112.36(14) . . ?
N103 C104 H10G 109.1 . . ?
N103 C104 H10H 109.1 . . ?
C103 C104 H10G 109.1 . . ?
C103 C104 H10H 109.1 . . ?
H10G C104 H10H 107.9 . . ?
N103 C105 H10I 109.3 . . ?
N103 C105 H10J 109.3 . . ?
N103 C105 C106 111.77(13) . . ?
H10I C105 H10J 107.9 . . ?
C106 C105 H10I 109.3 . . ?
C106 C105 H10J 109.3 . . ?
N101 C106 C105 110.94(14) . . ?
N101 C106 H10K 109.5 . . ?
N101 C106 H10L 109.5 . . ?
C105 C106 H10K 109.5 . . ?
C105 C106 H10L 109.5 . . ?
H10K C106 H10L 108.0 . . ?
N101 C107 H10M 109.1 . . ?
N101 C107 H10N 109.1 . . ?
N101 C107 C108 112.43(14) . . ?
H10M C107 H10N 107.9 . . ?
C108 C107 H10M 109.1 . . ?
C108 C107 H10N 109.1 . . ?
C109 C108 C107 119.13(15) . . ?
C113 C108 C107 121.39(15) . . ?
C113 C108 C109 119.48(16) . . ?
O101 C109 C108 122.30(15) . . ?
O101 C109 C110 118.73(15) . . ?
C108 C109 C110 118.91(15) . . ?
O102 C110 C109 113.56(15) . . ?
O102 C110 C111 125.66(15) . . ?
C111 C110 C109 120.77(16) . . ?
C110 C111 H111 119.7 . . ?
C110 C111 C112 120.53(16) . . ?
C112 C111 H111 119.7 . . ?
C111 C112 C114 119.78(17) . . ?
C113 C112 C111 118.53(16) . . ?
C113 C112 C114 121.69(18) . . ?
C108 C113 H113 119.1 . . ?
C112 C113 C108 121.76(17) . . ?
C112 C113 H113 119.1 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O102 C115 H11D 109.5 . . ?
O102 C115 H11E 109.5 . . ?
O102 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
N102 C116 H11G 108.6 . . ?
N102 C116 H11H 108.6 . . ?
N102 C116 C117 114.60(14) . . ?
H11G C116 H11H 107.6 . . ?
C117 C116 H11G 108.6 . . ?
C117 C116 H11H 108.6 . . ?
C118 C117 C116 121.40(15) . . ?
C122 C117 C116 117.62(15) . . ?
C122 C117 C118 120.65(15) . . ?
O103 C118 C117 123.42(15) . . ?
O103 C118 C119 119.99(15) . . ?
C117 C118 C119 116.58(15) . . ?
O104 C119 C118 115.44(15) . . ?
O104 C119 C120 122.93(15) . . ?
C120 C119 C118 121.63(16) . . ?
C119 C120 H120 119.5 . . ?
C119 C120 C121 120.97(16) . . ?
C121 C120 H120 119.5 . . ?
C120 C121 C123 121.15(16) . . ?
C122 C121 C120 117.75(16) . . ?
C122 C121 C123 121.03(16) . . ?
C117 C122 H122 119.0 . . ?
C121 C122 C117 122.03(16) . . ?
C121 C122 H122 119.0 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
O104 C124 H12D 109.5 . . ?
O104 C124 H12E 109.5 . . ?
O104 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
N103 C125 H12G 108.7 . . ?
N103 C125 H12H 108.7 . . ?
N103 C125 C126 114.34(14) . . ?
H12G C125 H12H 107.6 . . ?
C126 C125 H12G 108.7 . . ?
C126 C125 H12H 108.7 . . ?
C127 C126 C125 120.41(15) . . ?
C127 C126 C131 119.77(15) . . ?
C131 C126 C125 119.65(15) . . ?
O105 C127 C126 122.61(15) . . ?
O105 C127 C128 118.97(15) . . ?
C126 C127 C128 118.40(15) . . ?
O106 C128 C127 113.89(15) . . ?
O106 C128 C129 125.30(15) . . ?
C129 C128 C127 120.81(16) . . ?
C128 C129 H129 119.7 . . ?
C128 C129 C130 120.61(16) . . ?
C130 C129 H129 119.7 . . ?
C129 C130 C132 120.26(16) . . ?
C131 C130 C129 118.49(16) . . ?
C131 C130 C132 121.18(17) . . ?
C126 C131 H131 119.2 . . ?
C130 C131 C126 121.57(16) . . ?
C130 C131 H131 119.2 . . ?
C130 C132 H13A 109.5 . . ?
C130 C132 H13B 109.5 . . ?
C130 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
O106 C133 H13D 109.5 . . ?
O106 C133 H13E 109.5 . . ?
O106 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
Cl Cl O51 87.3(2) 2_655 . ?
Cl Cl O51 63.54(19) 2_655 2_655 ?
Cl Cl O52 10.0(2) 2_655 2_655 ?
Cl Cl O52 164.8(3) 2_655 . ?
Cl Cl O53 77.3(3) 2_655 . ?
Cl Cl O53 72.7(3) 2_655 2_655 ?
O51 Cl O51 110.2(2) . 2_655 ?
O51 Cl O52 106.4(2) . . ?
O51 Cl O52 72.67(17) 2_655 2_655 ?
O51 Cl O52 79.81(18) . 2_655 ?
O51 Cl O53 104.8(2) . . ?
O51 Cl O53 135.8(3) . 2_655 ?
O52 Cl O51 104.6(2) . 2_655 ?
O52 Cl O52 173.8(2) . 2_655 ?
O52 Cl O53 100.4(4) . 2_655 ?
O53 Cl O51 124.8(3) . 2_655 ?
O53 Cl O51 95.7(3) 2_655 2_655 ?
O53 Cl O52 74.5(3) 2_655 2_655 ?
O53 Cl O52 104.7(3) . . ?
O53 Cl O52 73.2(3) . 2_655 ?
O53 Cl O53 33.3(4) . 2_655 ?
Cl O51 Cl 29.13(10) . 2_655 ?
Cl O52 Cl 5.22(11) . 2_655 ?
Cl O53 Cl 30.08(12) . 2_655 ?
O53 O53 Cl 75.4(3) 2_655 . ?
O53 O53 Cl 71.3(3) 2_655 2_655 ?
C71 O71 H71 109.5 . . ?
O71 C71 H71A 109.5 . . ?
O71 C71 H71B 109.5 . . ?
O71 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu O101 C109 C108 112.75(19) . . . . ?
Eu O101 C109 C110 -70.3(2) . . . . ?
Eu O103 C118 C117 104.61(18) . . . . ?
Eu O103 C118 C119 -75.7(2) . . . . ?
Eu O105 C127 C126 105.41(18) . . . . ?
Eu O105 C127 C128 -76.1(2) . . . . ?
Ni1 O101 C109 C108 -40.4(2) . . . . ?
Ni1 O101 C109 C110 136.60(13) . . . . ?
Ni1 O103 C118 C117 -25.5(2) . . . . ?
Ni1 O103 C118 C119 154.26(12) . . . . ?
Ni1 O105 C127 C126 -28.9(2) . . . . ?
Ni1 O105 C127 C128 149.59(13) . . . . ?
Ni1 N101 C101 C102 22.01(16) . . . . ?
Ni1 N101 C106 C105 47.37(15) . . . . ?
Ni1 N101 C107 C108 -64.93(16) . . . . ?
Ni1 N102 C102 C101 43.94(15) . . . . ?
Ni1 N102 C103 C104 15.89(15) . . . . ?
Ni1 N102 C116 C117 -66.72(15) . . . . ?
Ni1 N103 C104 C103 45.64(14) . . . . ?
Ni1 N103 C105 C106 18.03(16) . . . . ?
Ni1 N103 C125 C126 -67.03(15) . . . . ?
O101 C109 C110 O102 0.7(2) . . . . ?
O101 C109 C110 C111 -178.33(16) . . . . ?
O102 C110 C111 C112 -177.28(17) . . . . ?
O103 C118 C119 O104 -5.9(2) . . . . ?
O103 C118 C119 C120 173.96(15) . . . . ?
O104 C119 C120 C121 -177.36(16) . . . . ?
O105 C127 C128 O106 -4.2(2) . . . . ?
O105 C127 C128 C129 175.28(16) . . . . ?
O106 C128 C129 C130 -178.93(16) . . . . ?
N101 C101 C102 N102 -44.47(18) . . . . ?
N101 C107 C108 C109 62.7(2) . . . . ?
N101 C107 C108 C113 -116.89(18) . . . . ?
N102 C103 C104 N103 -43.18(18) . . . . ?
N102 C116 C117 C118 55.4(2) . . . . ?
N102 C116 C117 C122 -131.13(16) . . . . ?
N103 C105 C106 N101 -46.02(19) . . . . ?
N103 C125 C126 C127 53.4(2) . . . . ?
N103 C125 C126 C131 -131.32(16) . . . . ?
C101 N101 C106 C105 -70.20(17) . . . . ?
C101 N101 C107 C108 56.73(18) . . . . ?
C102 N102 C103 C104 132.45(14) . . . . ?
C102 N102 C116 C117 177.30(13) . . . . ?
C103 N102 C102 C101 -73.06(17) . . . . ?
C103 N102 C116 C117 53.73(19) . . . . ?
C104 N103 C105 C106 130.70(15) . . . . ?
C104 N103 C125 C126 -179.04(13) . . . . ?
C105 N103 C104 C103 -70.55(17) . . . . ?
C105 N103 C125 C126 54.55(18) . . . . ?
C106 N101 C101 C102 134.88(15) . . . . ?
C106 N101 C107 C108 -177.17(14) . . . . ?
C107 N101 C101 C102 -99.08(16) . . . . ?
C107 N101 C106 C105 163.73(14) . . . . ?
C107 C108 C109 O101 -2.7(2) . . . . ?
C107 C108 C109 C110 -179.70(15) . . . . ?
C107 C108 C113 C112 -179.32(16) . . . . ?
C108 C109 C110 O102 177.74(14) . . . . ?
C108 C109 C110 C111 -1.2(3) . . . . ?
C109 C108 C113 C112 1.0(3) . . . . ?
C109 C110 C111 C112 1.6(3) . . . . ?
C110 C111 C112 C113 -0.6(3) . . . . ?
C110 C111 C112 C114 179.60(19) . . . . ?
C111 C112 C113 C108 -0.7(3) . . . . ?
C113 C108 C109 O101 176.92(15) . . . . ?
C113 C108 C109 C110 -0.1(2) . . . . ?
C114 C112 C113 C108 179.08(18) . . . . ?
C115 O102 C110 C109 -177.04(15) . . . . ?
C115 O102 C110 C111 1.9(2) . . . . ?
C116 N102 C102 C101 161.59(14) . . . . ?
C116 N102 C103 C104 -105.59(16) . . . . ?
C116 C117 C118 O103 -2.6(2) . . . . ?
C116 C117 C118 C119 177.62(14) . . . . ?
C116 C117 C122 C121 -172.38(15) . . . . ?
C117 C118 C119 O104 173.81(14) . . . . ?
C117 C118 C119 C120 -6.3(2) . . . . ?
C118 C117 C122 C121 1.1(3) . . . . ?
C118 C119 C120 C121 2.7(3) . . . . ?
C119 C120 C121 C122 2.9(3) . . . . ?
C119 C120 C121 C123 -174.14(17) . . . . ?
C120 C121 C122 C117 -4.8(3) . . . . ?
C122 C117 C118 O103 -175.89(15) . . . . ?
C122 C117 C118 C119 4.4(2) . . . . ?
C123 C121 C122 C117 172.21(16) . . . . ?
C124 O104 C119 C118 166.23(15) . . . . ?
C124 O104 C119 C120 -13.7(2) . . . . ?
C125 N103 C104 C103 163.22(13) . . . . ?
C125 N103 C105 C106 -105.09(16) . . . . ?
C125 C126 C127 O105 -0.5(3) . . . . ?
C125 C126 C127 C128 -178.94(15) . . . . ?
C125 C126 C131 C130 -176.29(16) . . . . ?
C126 C127 C128 O106 174.33(15) . . . . ?
C126 C127 C128 C129 -6.2(2) . . . . ?
C127 C126 C131 C130 -1.0(3) . . . . ?
C127 C128 C129 C130 1.6(3) . . . . ?
C128 C129 C130 C131 3.2(3) . . . . ?
C128 C129 C130 C132 -173.73(17) . . . . ?
C129 C130 C131 C126 -3.6(3) . . . . ?
C131 C126 C127 O105 -175.69(16) . . . . ?
C131 C126 C127 C128 5.8(2) . . . . ?
C132 C130 C131 C126 173.38(17) . . . . ?
C133 O106 C128 C127 179.11(15) . . . . ?
C133 O106 C128 C129 -0.3(2) . . . . ?
Cl Cl O53 O53 -77.7(9) 2_655 . . 2_655 ?
O51 Cl O51 Cl -60.48(15) 2_655 . . 2_655 ?
O51 Cl O52 Cl 37.3(7) 2_655 . . 2_655 ?
O51 Cl O52 Cl 154.0(8) . . . 2_655 ?
O51 Cl O53 Cl -83.7(3) . . . 2_655 ?
O51 Cl O53 Cl 44.5(3) 2_655 . . 2_655 ?
O51 Cl O53 O53 -161.5(9) . . . 2_655 ?
O51 Cl O53 O53 -33.3(11) 2_655 . . 2_655 ?
O52 Cl O51 Cl -173.4(3) . . . 2_655 ?
O52 Cl O51 Cl 6.63(17) 2_655 . . 2_655 ?
O52 Cl O53 Cl -9.4(2) 2_655 . . 2_655 ?
O52 Cl O53 Cl 164.5(3) . . . 2_655 ?
O52 Cl O53 O53 -87.2(9) 2_655 . . 2_655 ?
O52 Cl O53 O53 86.7(10) . . . 2_655 ?
O53 Cl O51 Cl 61.6(4) 2_655 . . 2_655 ?
O53 Cl O51 Cl 76.1(3) . . . 2_655 ?
O53 Cl O52 Cl -95.4(8) . . . 2_655 ?
O53 Cl O52 Cl -61.5(7) 2_655 . . 2_655 ?
O53 Cl O53 Cl 77.7(9) 2_655 . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'

_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co_mg57
_database_code_depnum_ccdc_archive 'CCDC 1458679'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_audit_creation_date             2015-12-15

_audit_block_code                co_mg57
_audit_block_refno               2154
_audit_block_usercomment         MG397

# start Validation Reply Form
_vrf_PLAT601_co_mg57             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        104 Ang3
RESPONSE: no substantial residual electron density found in voids.

;
_vrf_PLAT971_co_mg57             
;
PROBLEM: Check Calcd Residual Density  0.86A From      Gd       2.75 eA-3
RESPONSE: absorption.
;
# end Validation Reply Form

_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C66 H84 Gd N6 Ni2 O12, Cl O4'
_chemical_formula_sum            'C66 H84 Cl Gd N6 Ni2 O16'
_chemical_formula_weight         1527.51
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            violet
_diffrn_ambient_temperature      100(1)
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_number      14

_chemical_absolute_configuration .

_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.863(7)
_cell_length_b                   22.430(11)
_cell_length_c                   23.022(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.909(15)
_cell_angle_gamma                90
_cell_volume                     6627(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7538
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.41
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.777
_shelx_estimated_absorpt_T_min   0.662
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6663

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3148
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            167930
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.451
_diffrn_reflns_theta_min         1.816
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18546
_reflns_number_total             22856
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        
'SAINT V8.34A (Bruker AXS, 1997-2013),SADABS-2014_4 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         2.835
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         22856
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+11.4307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl-O51 \\sim Cl-O54 \\sim Cl-O53 \\sim Cl-O52
 with sigma of 0.02
 O51-O52 \\sim O51-O53 \\sim O51-O54 \\sim O52-O53 \\sim O52-O54 \\sim O53-O54
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C116(H11G,H11H), C125(H12G,H12H),
 C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C205(H20I,
 H20J), C206(H20K,H20L), C207(H20M,H20N), C216(H21G,H21H), C225(H22G,H22H)
3.b Me refined with riding coordinates:
 C214(H21A,H21B,H21C)
3.c Aromatic/amide H refined with riding coordinates:
 C111(H111), C113(H113), C120(H120), C122(H122), C129(H129), C131(H131),
 C211(H211), C213(H213), C220(H220), C222(H222), C229(H229), C231(H231)
3.d Idealised Me refined as rotating group:
 C114(H11A,H11B,H11C), C115(H11D,H11E,H11F), C123(H12A,H12B,H12C), C124(H12D,
 H12E,H12F), C132(H13A,H13B,H13C), C133(H13D,H13E,H13F), C215(H21D,H21E,H21F),
 C223(H22A,H22B,H22C), C224(H22D,H22E,H22F), C232(H23A,H23B,H23C), C233(H23D,
 H23E,H23F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Gd Gd 0.37033(2) 0.78517(2) 0.69797(2) 0.01208(3) Uani 1 1 d . . . . .
Ni1 Ni 0.37421(2) 0.70429(2) 0.59157(2) 0.00993(5) Uani 1 1 d . . . . .
Ni2 Ni 0.36345(2) 0.86159(2) 0.80806(2) 0.01164(6) Uani 1 1 d . . . . .
O101 O 0.45620(13) 0.78139(7) 0.61385(7) 0.0143(3) Uani 1 1 d . . . . .
O102 O 0.62806(14) 0.83333(9) 0.65629(8) 0.0207(4) Uani 1 1 d . . . . .
O103 O 0.25544(12) 0.75622(7) 0.62253(7) 0.0147(3) Uani 1 1 d . . . . .
O104 O 0.13354(14) 0.84990(8) 0.61966(9) 0.0221(4) Uani 1 1 d . . . . .
O105 O 0.40336(13) 0.68651(7) 0.67877(7) 0.0141(3) Uani 1 1 d . . . . .
O106 O 0.34204(15) 0.63983(9) 0.77393(8) 0.0230(4) Uani 1 1 d . . . . .
O201 O 0.24678(12) 0.81518(8) 0.75812(7) 0.0162(3) Uani 1 1 d . . . . .
O202 O 0.13306(15) 0.71671(9) 0.75642(9) 0.0249(4) Uani 1 1 d . . . . .
O203 O 0.40415(13) 0.88206(7) 0.72440(7) 0.0152(3) Uani 1 1 d . . . . .
O204 O 0.36864(15) 0.92415(9) 0.61902(8) 0.0239(4) Uani 1 1 d . . . . .
O205 O 0.44690(13) 0.78633(7) 0.79167(7) 0.0144(3) Uani 1 1 d . . . . .
O206 O 0.61959(13) 0.73366(9) 0.76795(8) 0.0198(4) Uani 1 1 d . . . . .
N101 N 0.36337(15) 0.72624(9) 0.50354(9) 0.0147(4) Uani 1 1 d . . . . .
N102 N 0.27009(15) 0.63689(9) 0.56894(9) 0.0137(4) Uani 1 1 d . . . . .
N103 N 0.48889(15) 0.64483(9) 0.56883(8) 0.0132(3) Uani 1 1 d . . . . .
N201 N 0.26055(16) 0.92934(9) 0.82608(9) 0.0165(4) Uani 1 1 d . . . . .
N202 N 0.47780(15) 0.91803(9) 0.84462(9) 0.0151(4) Uani 1 1 d . . . . .
N203 N 0.34455(15) 0.83501(9) 0.89341(9) 0.0154(4) Uani 1 1 d . . . . .
C101 C 0.25530(18) 0.70781(11) 0.48533(10) 0.0165(4) Uani 1 1 d . . . . .
H10A H 0.2449 0.7093 0.4423 0.020 Uiso 1 1 calc R . . . .
H10B H 0.2055 0.7359 0.5016 0.020 Uiso 1 1 calc R . . . .
C102 C 0.23375(19) 0.64476(11) 0.50640(10) 0.0175(4) Uani 1 1 d . . . . .
H10C H 0.1580 0.6367 0.5014 0.021 Uiso 1 1 calc R . . . .
H10D H 0.2698 0.6157 0.4824 0.021 Uiso 1 1 calc R . . . .
C103 C 0.33209(18) 0.58142(10) 0.57897(11) 0.0157(4) Uani 1 1 d . . . . .
H10E H 0.2936 0.5475 0.5603 0.019 Uiso 1 1 calc R . . . .
H10F H 0.3410 0.5734 0.6213 0.019 Uiso 1 1 calc R . . . .
C104 C 0.43909(18) 0.58610(11) 0.55447(11) 0.0167(4) Uani 1 1 d . . . . .
H10G H 0.4844 0.5537 0.5708 0.020 Uiso 1 1 calc R . . . .
H10H H 0.4316 0.5811 0.5117 0.020 Uiso 1 1 calc R . . . .
C105 C 0.53181(18) 0.67167(11) 0.51678(10) 0.0163(4) Uani 1 1 d . . . . .
H10I H 0.5756 0.6420 0.4980 0.020 Uiso 1 1 calc R . . . .
H10J H 0.5763 0.7062 0.5287 0.020 Uiso 1 1 calc R . . . .
C106 C 0.44380(19) 0.69209(12) 0.47345(10) 0.0178(4) Uani 1 1 d . . . . .
H10K H 0.4727 0.7176 0.4434 0.021 Uiso 1 1 calc R . . . .
H10L H 0.4110 0.6569 0.4538 0.021 Uiso 1 1 calc R . . . .
C107 C 0.37693(19) 0.79138(11) 0.49569(10) 0.0180(5) Uani 1 1 d . . . . .
H10M H 0.3233 0.8126 0.5166 0.022 Uiso 1 1 calc R . . . .
H10N H 0.3650 0.8010 0.4538 0.022 Uiso 1 1 calc R . . . .
C108 C 0.48274(18) 0.81424(11) 0.51713(10) 0.0162(4) Uani 1 1 d . . . . .
C109 C 0.51303(18) 0.81025(10) 0.57674(10) 0.0143(4) Uani 1 1 d . . . . .
C110 C 0.60713(18) 0.83751(11) 0.59743(10) 0.0162(4) Uani 1 1 d . . . . .
C111 C 0.67071(19) 0.86527(11) 0.55935(11) 0.0193(5) Uani 1 1 d . . . . .
H111 H 0.7335 0.8838 0.5740 0.023 Uiso 1 1 calc R . . . .
C112 C 0.6433(2) 0.86617(11) 0.49962(12) 0.0205(5) Uani 1 1 d . . . . .
C113 C 0.5491(2) 0.84141(12) 0.47933(11) 0.0203(5) Uani 1 1 d . . . . .
H113 H 0.5292 0.8429 0.4389 0.024 Uiso 1 1 calc R . . . .
C114 C 0.7188(2) 0.89180(14) 0.45853(13) 0.0292(6) Uani 1 1 d . . . . .
H11A H 0.7548 0.9261 0.4769 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.6804 0.9045 0.4224 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.7699 0.8613 0.4497 0.044 Uiso 1 1 calc GR . . . .
C115 C 0.7124(2) 0.86863(15) 0.68009(13) 0.0293(6) Uani 1 1 d . . . . .
H11D H 0.7780 0.8534 0.6666 0.044 Uiso 1 1 calc GR . . . .
H11E H 0.7149 0.8668 0.7227 0.044 Uiso 1 1 calc GR . . . .
H11F H 0.7026 0.9101 0.6674 0.044 Uiso 1 1 calc GR . . . .
C116 C 0.18150(17) 0.63648(10) 0.60721(11) 0.0154(4) Uani 1 1 d . . . . .
H11G H 0.2097 0.6335 0.6482 0.019 Uiso 1 1 calc R . . . .
H11H H 0.1390 0.6004 0.5984 0.019 Uiso 1 1 calc R . . . .
C117 C 0.11186(18) 0.69018(11) 0.60129(10) 0.0152(4) Uani 1 1 d . . . . .
C118 C 0.15345(17) 0.74702(11) 0.61162(10) 0.0149(4) Uani 1 1 d . . . . .
C119 C 0.08465(18) 0.79597(11) 0.60975(10) 0.0166(4) Uani 1 1 d . . . . .
C120 C -0.02155(19) 0.78797(12) 0.59884(11) 0.0197(5) Uani 1 1 d . . . . .
H120 H -0.0665 0.8216 0.5981 0.024 Uiso 1 1 calc R . . . .
C121 C -0.06366(18) 0.73091(12) 0.58884(11) 0.0196(5) Uani 1 1 d . . . . .
C122 C 0.00403(18) 0.68281(12) 0.58984(11) 0.0181(5) Uani 1 1 d . . . . .
H122 H -0.0232 0.6439 0.5826 0.022 Uiso 1 1 calc R . . . .
C123 C -0.17963(19) 0.72257(14) 0.57734(14) 0.0283(6) Uani 1 1 d . . . . .
H12A H -0.2152 0.7348 0.6117 0.042 Uiso 1 1 calc GR . . . .
H12B H -0.1946 0.6805 0.5689 0.042 Uiso 1 1 calc GR . . . .
H12C H -0.2044 0.7470 0.5439 0.042 Uiso 1 1 calc GR . . . .
C124 C 0.0692(2) 0.90055(13) 0.62619(15) 0.0319(7) Uani 1 1 d . . . . .
H12D H 0.0261 0.9073 0.5900 0.048 Uiso 1 1 calc GR . . . .
H12E H 0.1129 0.9356 0.6349 0.048 Uiso 1 1 calc GR . . . .
H12F H 0.0241 0.8937 0.6582 0.048 Uiso 1 1 calc GR . . . .
C125 C 0.57265(17) 0.64052(11) 0.61695(10) 0.0155(4) Uani 1 1 d . . . . .
H12G H 0.5993 0.6810 0.6263 0.019 Uiso 1 1 calc R . . . .
H12H H 0.6311 0.6168 0.6033 0.019 Uiso 1 1 calc R . . . .
C126 C 0.53662(17) 0.61240(10) 0.67164(10) 0.0144(4) Uani 1 1 d . . . . .
C127 C 0.45511(17) 0.63845(10) 0.69973(10) 0.0136(4) Uani 1 1 d . . . . .
C128 C 0.42559(19) 0.61258(11) 0.75194(10) 0.0168(4) Uani 1 1 d . . . . .
C129 C 0.4802(2) 0.56488(11) 0.77690(11) 0.0193(5) Uani 1 1 d . . . . .
H129 H 0.4608 0.5490 0.8128 0.023 Uiso 1 1 calc R . . . .
C130 C 0.56383(19) 0.53988(11) 0.74968(12) 0.0205(5) Uani 1 1 d . . . . .
C131 C 0.58957(18) 0.56289(11) 0.69644(11) 0.0181(5) Uani 1 1 d . . . . .
H131 H 0.6438 0.5448 0.6766 0.022 Uiso 1 1 calc R . . . .
C132 C 0.6258(2) 0.48957(13) 0.77899(13) 0.0272(6) Uani 1 1 d . . . . .
H13A H 0.6615 0.5041 0.8152 0.041 Uiso 1 1 calc GR . . . .
H13B H 0.6775 0.4751 0.7530 0.041 Uiso 1 1 calc GR . . . .
H13C H 0.5787 0.4570 0.7877 0.041 Uiso 1 1 calc GR . . . .
C133 C 0.3085(3) 0.61730(14) 0.82726(12) 0.0295(6) Uani 1 1 d . . . . .
H13D H 0.2855 0.5759 0.8218 0.044 Uiso 1 1 calc GR . . . .
H13E H 0.2506 0.6415 0.8395 0.044 Uiso 1 1 calc GR . . . .
H13F H 0.3664 0.6189 0.8572 0.044 Uiso 1 1 calc GR . . . .
C201 C 0.3252(2) 0.98343(11) 0.82088(11) 0.0189(5) Uani 1 1 d . . . . .
H20A H 0.2872 1.0185 0.8347 0.023 Uiso 1 1 calc R . . . .
H20B H 0.3382 0.9900 0.7795 0.023 Uiso 1 1 calc R . . . .
C202 C 0.4290(2) 0.97692(11) 0.85670(11) 0.0193(5) Uani 1 1 d . . . . .
H20C H 0.4766 1.0095 0.8467 0.023 Uiso 1 1 calc R . . . .
H20D H 0.4174 0.9800 0.8987 0.023 Uiso 1 1 calc R . . . .
C203 C 0.51671(19) 0.88661(11) 0.89851(11) 0.0185(5) Uani 1 1 d . . . . .
H20E H 0.5602 0.9142 0.9233 0.022 Uiso 1 1 calc R . . . .
H20F H 0.5611 0.8527 0.8882 0.022 Uiso 1 1 calc R . . . .
C204 C 0.4275(2) 0.86365(12) 0.93252(10) 0.0192(5) Uani 1 1 d . . . . .
H20G H 0.4548 0.8343 0.9618 0.023 Uiso 1 1 calc R . . . .
H20H H 0.3970 0.8972 0.9535 0.023 Uiso 1 1 calc R . . . .
C205 C 0.23976(19) 0.85737(12) 0.90636(11) 0.0189(5) Uani 1 1 d . . . . .
H20I H 0.2318 0.8550 0.9488 0.023 Uiso 1 1 calc R . . . .
H20J H 0.1853 0.8321 0.8863 0.023 Uiso 1 1 calc R . . . .
C206 C 0.2258(2) 0.92166(12) 0.88617(11) 0.0195(5) Uani 1 1 d . . . . .
H20K H 0.1515 0.9330 0.8868 0.023 Uiso 1 1 calc R . . . .
H20L H 0.2669 0.9483 0.9132 0.023 Uiso 1 1 calc R . . . .
C207 C 0.16980(19) 0.92981(12) 0.78187(11) 0.0198(5) Uani 1 1 d . . . . .
H20M H 0.1956 0.9330 0.7425 0.024 Uiso 1 1 calc R . . . .
H20N H 0.1261 0.9652 0.7883 0.024 Uiso 1 1 calc R . . . .
C208 C 0.10449(19) 0.87457(13) 0.78514(11) 0.0200(5) Uani 1 1 d . . . . .
C209 C 0.14755(18) 0.81966(12) 0.77094(10) 0.0174(4) Uani 1 1 d . . . . .
C210 C 0.08496(19) 0.76787(13) 0.77254(11) 0.0208(5) Uani 1 1 d . . . . .
C211 C -0.0154(2) 0.77139(15) 0.79082(12) 0.0258(6) Uani 1 1 d . . . . .
H211 H -0.0563 0.7362 0.7921 0.031 Uiso 1 1 calc R . . . .
C212 C -0.05722(19) 0.82584(15) 0.80737(11) 0.0253(6) Uani 1 1 d . . . . .
C213 C 0.00293(19) 0.87668(14) 0.80408(11) 0.0237(5) Uani 1 1 d . . . . .
H213 H -0.0251 0.9139 0.8149 0.028 Uiso 1 1 calc R . . . .
C214 C -0.1661(2) 0.82792(17) 0.82833(13) 0.0333(7) Uani 1 1 d . . . . .
H21A H -0.1957 0.7877 0.8275 0.050 Uiso 1 1 calc R . . . .
H21B H -0.1632 0.8434 0.8682 0.050 Uiso 1 1 calc R . . . .
H21C H -0.2098 0.8541 0.8028 0.050 Uiso 1 1 calc R . . . .
C215 C 0.0715(3) 0.66396(15) 0.75154(15) 0.0350(7) Uani 1 1 d . . . . .
H21D H 0.0100 0.6712 0.7250 0.053 Uiso 1 1 calc GR . . . .
H21E H 0.0494 0.6529 0.7900 0.053 Uiso 1 1 calc GR . . . .
H21F H 0.1128 0.6315 0.7363 0.053 Uiso 1 1 calc GR . . . .
C216 C 0.56475(18) 0.92502(11) 0.80579(11) 0.0176(4) Uani 1 1 d . . . . .
H21G H 0.5931 0.8851 0.7977 0.021 Uiso 1 1 calc R . . . .
H21H H 0.6210 0.9483 0.8267 0.021 Uiso 1 1 calc R . . . .
C217 C 0.53507(18) 0.95533(11) 0.74860(10) 0.0156(4) Uani 1 1 d . . . . .
C218 C 0.45958(17) 0.92929(10) 0.70977(10) 0.0144(4) Uani 1 1 d . . . . .
C219 C 0.44233(19) 0.95385(11) 0.65374(10) 0.0173(4) Uani 1 1 d . . . . .
C220 C 0.4981(2) 1.00300(12) 0.63717(11) 0.0212(5) Uani 1 1 d . . . . .
H220 H 0.4866 1.0184 0.5988 0.025 Uiso 1 1 calc R . . . .
C221 C 0.5715(2) 1.03038(12) 0.67641(12) 0.0212(5) Uani 1 1 d . . . . .
C222 C 0.58852(19) 1.00624(11) 0.73197(11) 0.0195(5) Uani 1 1 d . . . . .
H222 H 0.6374 1.0247 0.7591 0.023 Uiso 1 1 calc R . . . .
C223 C 0.6337(2) 1.08318(13) 0.65771(14) 0.0299(6) Uani 1 1 d . . . . .
H22A H 0.6648 1.0738 0.6211 0.045 Uiso 1 1 calc GR . . . .
H22B H 0.6890 1.0922 0.6878 0.045 Uiso 1 1 calc GR . . . .
H22C H 0.5877 1.1178 0.6520 0.045 Uiso 1 1 calc GR . . . .
C224 C 0.3561(3) 0.94209(13) 0.55976(13) 0.0357(7) Uani 1 1 d . . . . .
H22D H 0.4224 0.9373 0.5416 0.054 Uiso 1 1 calc GR . . . .
H22E H 0.3346 0.9840 0.5576 0.054 Uiso 1 1 calc GR . . . .
H22F H 0.3027 0.9173 0.5392 0.054 Uiso 1 1 calc GR . . . .
C225 C 0.34617(19) 0.76906(11) 0.89776(11) 0.0185(5) Uani 1 1 d . . . . .
H22G H 0.2917 0.7527 0.8698 0.022 Uiso 1 1 calc R . . . .
H22H H 0.3280 0.7575 0.9373 0.022 Uiso 1 1 calc R . . . .
C226 C 0.44839(18) 0.74097(11) 0.88615(11) 0.0166(4) Uani 1 1 d . . . . .
C227 C 0.49089(18) 0.75015(10) 0.83246(10) 0.0146(4) Uani 1 1 d . . . . .
C228 C 0.58404(18) 0.72020(11) 0.82106(11) 0.0162(4) Uani 1 1 d . . . . .
C229 C 0.62983(18) 0.68073(11) 0.86138(11) 0.0187(5) Uani 1 1 d . . . . .
H229 H 0.6913 0.6601 0.8527 0.022 Uiso 1 1 calc R . . . .
C230 C 0.58668(19) 0.67082(11) 0.91492(11) 0.0196(5) Uani 1 1 d . . . . .
C231 C 0.49790(19) 0.70205(11) 0.92683(11) 0.0189(5) Uani 1 1 d . . . . .
H231 H 0.4697 0.6970 0.9636 0.023 Uiso 1 1 calc R . . . .
C232 C 0.6336(2) 0.62533(13) 0.95715(13) 0.0273(6) Uani 1 1 d . . . . .
H23A H 0.5953 0.5877 0.9523 0.041 Uiso 1 1 calc GR . . . .
H23B H 0.6292 0.6399 0.9970 0.041 Uiso 1 1 calc GR . . . .
H23C H 0.7068 0.6189 0.9496 0.041 Uiso 1 1 calc GR . . . .
C233 C 0.7079(2) 0.70126(14) 0.75097(12) 0.0248(6) Uani 1 1 d . . . . .
H23D H 0.7272 0.7155 0.7129 0.037 Uiso 1 1 calc GR . . . .
H23E H 0.6909 0.6587 0.7484 0.037 Uiso 1 1 calc GR . . . .
H23F H 0.7665 0.7073 0.7799 0.037 Uiso 1 1 calc GR . . . .
Cl Cl 0.22461(5) 0.47968(3) 0.44629(3) 0.01918(11) Uani 1 1 d D . . . .
O51 O 0.1744(2) 0.44312(12) 0.40189(12) 0.0512(7) Uani 1 1 d D . . . .
O52 O 0.3038(2) 0.44687(13) 0.47897(10) 0.0501(7) Uani 1 1 d D . . . .
O53 O 0.2714(2) 0.52942(10) 0.41867(10) 0.0381(5) Uani 1 1 d D . . . .
O54 O 0.15050(16) 0.50167(9) 0.48553(9) 0.0286(4) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd Ni1 3.0513(11) . ?
Gd Ni2 3.0660(12) . ?
Gd O101 2.2955(18) . ?
Gd O103 2.2960(18) . ?
Gd O105 2.3017(19) . ?
Gd O201 2.2797(18) . ?
Gd O203 2.2907(19) . ?
Gd O205 2.3097(19) . ?
Ni1 O101 2.0718(18) . ?
Ni1 O103 2.0851(18) . ?
Ni1 O105 2.0561(19) . ?
Ni1 N101 2.081(2) . ?
Ni1 N102 2.063(2) . ?
Ni1 N103 2.082(2) . ?
Ni2 O201 2.1030(18) . ?
Ni2 O203 2.0814(19) . ?
Ni2 O205 2.0491(18) . ?
Ni2 N201 2.076(2) . ?
Ni2 N202 2.075(2) . ?
Ni2 N203 2.083(2) . ?
O101 C109 1.330(3) . ?
O102 C110 1.367(3) . ?
O102 C115 1.423(3) . ?
O103 C118 1.335(3) . ?
O104 C119 1.375(3) . ?
O104 C124 1.420(3) . ?
O105 C127 1.340(3) . ?
O106 C128 1.363(3) . ?
O106 C133 1.422(3) . ?
O201 C209 1.333(3) . ?
O202 C210 1.367(3) . ?
O202 C215 1.424(3) . ?
O203 C218 1.333(3) . ?
O204 C219 1.370(3) . ?
O204 C224 1.421(3) . ?
O205 C227 1.337(3) . ?
O206 C228 1.368(3) . ?
O206 C233 1.426(3) . ?
N101 C101 1.483(3) . ?
N101 C106 1.495(3) . ?
N101 C107 1.484(3) . ?
N102 C102 1.494(3) . ?
N102 C103 1.487(3) . ?
N102 C116 1.487(3) . ?
N103 C104 1.492(3) . ?
N103 C105 1.481(3) . ?
N103 C125 1.495(3) . ?
N201 C201 1.480(3) . ?
N201 C206 1.492(3) . ?
N201 C207 1.496(3) . ?
N202 C202 1.497(3) . ?
N202 C203 1.484(3) . ?
N202 C216 1.487(3) . ?
N203 C204 1.494(3) . ?
N203 C205 1.487(3) . ?
N203 C225 1.483(3) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.527(4) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.526(3) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.527(3) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C107 C108 1.506(3) . ?
C108 C109 1.404(3) . ?
C108 C113 1.400(3) . ?
C109 C110 1.410(3) . ?
C110 C111 1.387(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.396(4) . ?
C112 C113 1.384(4) . ?
C112 C114 1.515(4) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C116 C117 1.502(3) . ?
C117 C118 1.397(3) . ?
C117 C122 1.404(3) . ?
C118 C119 1.409(3) . ?
C119 C120 1.384(3) . ?
C120 H120 0.9500 . ?
C120 C121 1.403(4) . ?
C121 C122 1.386(4) . ?
C121 C123 1.509(4) . ?
C122 H122 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C125 C126 1.509(3) . ?
C126 C127 1.397(3) . ?
C126 C131 1.404(3) . ?
C127 C128 1.410(3) . ?
C128 C129 1.384(3) . ?
C129 H129 0.9500 . ?
C129 C130 1.398(4) . ?
C130 C131 1.391(4) . ?
C130 C132 1.514(4) . ?
C131 H131 0.9500 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.529(4) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.522(4) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C205 C206 1.522(4) . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C207 C208 1.502(4) . ?
C208 C209 1.398(4) . ?
C208 C213 1.406(3) . ?
C209 C210 1.415(4) . ?
C210 C211 1.387(4) . ?
C211 H211 0.9500 . ?
C211 C212 1.398(4) . ?
C212 C213 1.383(4) . ?
C212 C214 1.513(4) . ?
C213 H213 0.9500 . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 H21D 0.9800 . ?
C215 H21E 0.9800 . ?
C215 H21F 0.9800 . ?
C216 H21G 0.9900 . ?
C216 H21H 0.9900 . ?
C216 C217 1.508(3) . ?
C217 C218 1.402(3) . ?
C217 C222 1.400(3) . ?
C218 C219 1.406(3) . ?
C219 C220 1.383(4) . ?
C220 H220 0.9500 . ?
C220 C221 1.403(4) . ?
C221 C222 1.393(4) . ?
C221 C223 1.509(4) . ?
C222 H222 0.9500 . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?
C224 H22D 0.9800 . ?
C224 H22E 0.9800 . ?
C224 H22F 0.9800 . ?
C225 H22G 0.9900 . ?
C225 H22H 0.9900 . ?
C225 C226 1.498(3) . ?
C226 C227 1.400(3) . ?
C226 C231 1.401(3) . ?
C227 C228 1.414(3) . ?
C228 C229 1.385(3) . ?
C229 H229 0.9500 . ?
C229 C230 1.404(4) . ?
C230 C231 1.383(4) . ?
C230 C232 1.507(4) . ?
C231 H231 0.9500 . ?
C232 H23A 0.9800 . ?
C232 H23B 0.9800 . ?
C232 H23C 0.9800 . ?
C233 H23D 0.9800 . ?
C233 H23E 0.9800 . ?
C233 H23F 0.9800 . ?
Cl O51 1.430(2) . ?
Cl O52 1.429(2) . ?
Cl O53 1.436(2) . ?
Cl O54 1.444(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni1 Gd Ni2 177.424(9) . . ?
O101 Gd Ni1 42.75(5) . . ?
O101 Gd Ni2 139.52(5) . . ?
O101 Gd O103 70.93(7) . . ?
O101 Gd O105 72.35(6) . . ?
O101 Gd O205 126.11(7) . . ?
O103 Gd Ni1 43.08(5) . . ?
O103 Gd Ni2 136.89(5) . . ?
O103 Gd O105 72.58(6) . . ?
O103 Gd O205 157.10(6) . . ?
O105 Gd Ni1 42.35(4) . . ?
O105 Gd Ni2 135.42(4) . . ?
O105 Gd O205 96.76(6) . . ?
O201 Gd Ni1 135.52(5) . . ?
O201 Gd Ni2 43.29(5) . . ?
O201 Gd O101 156.76(6) . . ?
O201 Gd O103 95.94(7) . . ?
O201 Gd O105 123.09(6) . . ?
O201 Gd O203 71.70(6) . . ?
O201 Gd O205 72.53(7) . . ?
O203 Gd Ni1 139.83(4) . . ?
O203 Gd Ni2 42.74(4) . . ?
O203 Gd O101 99.53(6) . . ?
O203 Gd O103 124.75(6) . . ?
O203 Gd O105 158.28(6) . . ?
O203 Gd O205 71.34(6) . . ?
O205 Gd Ni1 136.66(5) . . ?
O205 Gd Ni2 41.93(4) . . ?
O101 Ni1 Gd 48.77(5) . . ?
O101 Ni1 O103 79.72(7) . . ?
O101 Ni1 N101 92.46(7) . . ?
O101 Ni1 N103 103.86(8) . . ?
O103 Ni1 Gd 48.77(5) . . ?
O105 Ni1 Gd 48.95(5) . . ?
O105 Ni1 O101 82.20(7) . . ?
O105 Ni1 O103 82.16(7) . . ?
O105 Ni1 N101 172.96(7) . . ?
O105 Ni1 N102 100.17(8) . . ?
O105 Ni1 N103 92.07(7) . . ?
N101 Ni1 Gd 129.61(6) . . ?
N101 Ni1 O103 101.47(8) . . ?
N101 Ni1 N103 84.74(8) . . ?
N102 Ni1 Gd 126.34(6) . . ?
N102 Ni1 O101 170.07(7) . . ?
N102 Ni1 O103 91.01(8) . . ?
N102 Ni1 N101 85.88(8) . . ?
N102 Ni1 N103 85.76(8) . . ?
N103 Ni1 Gd 129.30(6) . . ?
N103 Ni1 O103 172.79(7) . . ?
O201 Ni2 Gd 48.02(5) . . ?
O203 Ni2 Gd 48.33(5) . . ?
O203 Ni2 O201 79.54(7) . . ?
O203 Ni2 N203 171.41(7) . . ?
O205 Ni2 Gd 48.87(5) . . ?
O205 Ni2 O201 81.66(7) . . ?
O205 Ni2 O203 81.00(7) . . ?
O205 Ni2 N201 171.52(8) . . ?
O205 Ni2 N202 102.21(8) . . ?
O205 Ni2 N203 91.96(8) . . ?
N201 Ni2 Gd 129.00(6) . . ?
N201 Ni2 O201 91.75(8) . . ?
N201 Ni2 O203 103.15(8) . . ?
N201 Ni2 N203 84.49(8) . . ?
N202 Ni2 Gd 128.08(6) . . ?
N202 Ni2 O201 169.56(8) . . ?
N202 Ni2 O203 91.42(8) . . ?
N202 Ni2 N201 85.20(9) . . ?
N202 Ni2 N203 85.24(8) . . ?
N203 Ni2 Gd 129.16(7) . . ?
N203 Ni2 O201 104.43(8) . . ?
Ni1 O101 Gd 88.49(6) . . ?
C109 O101 Gd 147.28(15) . . ?
C109 O101 Ni1 122.68(15) . . ?
C110 O102 C115 115.9(2) . . ?
Ni1 O103 Gd 88.15(7) . . ?
C118 O103 Gd 139.45(15) . . ?
C118 O103 Ni1 125.65(15) . . ?
C119 O104 C124 117.3(2) . . ?
Ni1 O105 Gd 88.70(6) . . ?
C127 O105 Gd 142.95(14) . . ?
C127 O105 Ni1 124.12(14) . . ?
C128 O106 C133 117.0(2) . . ?
Ni2 O201 Gd 88.69(7) . . ?
C209 O201 Gd 150.96(15) . . ?
C209 O201 Ni2 120.00(15) . . ?
C210 O202 C215 117.4(2) . . ?
Ni2 O203 Gd 88.93(6) . . ?
C218 O203 Gd 141.45(15) . . ?
C218 O203 Ni2 125.58(14) . . ?
C219 O204 C224 116.8(2) . . ?
Ni2 O205 Gd 89.19(6) . . ?
C227 O205 Gd 141.45(15) . . ?
C227 O205 Ni2 124.92(15) . . ?
C228 O206 C233 117.0(2) . . ?
C101 N101 Ni1 102.04(14) . . ?
C101 N101 C106 113.03(19) . . ?
C101 N101 C107 110.83(18) . . ?
C106 N101 Ni1 109.12(14) . . ?
C107 N101 Ni1 110.54(14) . . ?
C107 N101 C106 110.9(2) . . ?
C102 N102 Ni1 108.18(14) . . ?
C103 N102 Ni1 103.99(14) . . ?
C103 N102 C102 112.20(18) . . ?
C116 N102 Ni1 111.43(14) . . ?
C116 N102 C102 111.70(18) . . ?
C116 N102 C103 109.10(18) . . ?
C104 N103 Ni1 108.69(14) . . ?
C104 N103 C125 112.59(18) . . ?
C105 N103 Ni1 104.63(14) . . ?
C105 N103 C104 110.95(19) . . ?
C105 N103 C125 109.65(18) . . ?
C125 N103 Ni1 110.02(14) . . ?
C201 N201 Ni2 102.39(15) . . ?
C201 N201 C206 112.02(19) . . ?
C201 N201 C207 110.83(19) . . ?
C206 N201 Ni2 109.64(15) . . ?
C206 N201 C207 111.3(2) . . ?
C207 N201 Ni2 110.36(15) . . ?
C202 N202 Ni2 108.63(15) . . ?
C203 N202 Ni2 103.82(15) . . ?
C203 N202 C202 112.68(19) . . ?
C203 N202 C216 109.16(19) . . ?
C216 N202 Ni2 111.21(15) . . ?
C216 N202 C202 111.1(2) . . ?
C204 N203 Ni2 108.73(15) . . ?
C205 N203 Ni2 104.96(14) . . ?
C205 N203 C204 110.73(19) . . ?
C225 N203 Ni2 110.32(15) . . ?
C225 N203 C204 112.47(19) . . ?
C225 N203 C205 109.37(19) . . ?
N101 C101 H10A 109.5 . . ?
N101 C101 H10B 109.5 . . ?
N101 C101 C102 110.81(19) . . ?
H10A C101 H10B 108.1 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
N102 C102 C101 111.35(19) . . ?
N102 C102 H10C 109.4 . . ?
N102 C102 H10D 109.4 . . ?
C101 C102 H10C 109.4 . . ?
C101 C102 H10D 109.4 . . ?
H10C C102 H10D 108.0 . . ?
N102 C103 H10E 109.2 . . ?
N102 C103 H10F 109.2 . . ?
N102 C103 C104 111.87(19) . . ?
H10E C103 H10F 107.9 . . ?
C104 C103 H10E 109.2 . . ?
C104 C103 H10F 109.2 . . ?
N103 C104 C103 111.30(19) . . ?
N103 C104 H10G 109.4 . . ?
N103 C104 H10H 109.4 . . ?
C103 C104 H10G 109.4 . . ?
C103 C104 H10H 109.4 . . ?
H10G C104 H10H 108.0 . . ?
N103 C105 H10I 109.6 . . ?
N103 C105 H10J 109.6 . . ?
N103 C105 C106 110.47(19) . . ?
H10I C105 H10J 108.1 . . ?
C106 C105 H10I 109.6 . . ?
C106 C105 H10J 109.6 . . ?
N101 C106 C105 110.89(19) . . ?
N101 C106 H10K 109.5 . . ?
N101 C106 H10L 109.5 . . ?
C105 C106 H10K 109.5 . . ?
C105 C106 H10L 109.5 . . ?
H10K C106 H10L 108.0 . . ?
N101 C107 H10M 108.8 . . ?
N101 C107 H10N 108.8 . . ?
N101 C107 C108 113.98(19) . . ?
H10M C107 H10N 107.7 . . ?
C108 C107 H10M 108.8 . . ?
C108 C107 H10N 108.8 . . ?
C109 C108 C107 118.9(2) . . ?
C113 C108 C107 121.4(2) . . ?
C113 C108 C109 119.7(2) . . ?
O101 C109 C108 122.1(2) . . ?
O101 C109 C110 119.4(2) . . ?
C108 C109 C110 118.5(2) . . ?
O102 C110 C109 114.3(2) . . ?
O102 C110 C111 125.0(2) . . ?
C111 C110 C109 120.7(2) . . ?
C110 C111 H111 119.7 . . ?
C110 C111 C112 120.6(2) . . ?
C112 C111 H111 119.7 . . ?
C111 C112 C114 119.4(2) . . ?
C113 C112 C111 118.9(2) . . ?
C113 C112 C114 121.7(3) . . ?
C108 C113 H113 119.3 . . ?
C112 C113 C108 121.4(2) . . ?
C112 C113 H113 119.3 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O102 C115 H11D 109.5 . . ?
O102 C115 H11E 109.5 . . ?
O102 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
N102 C116 H11G 108.6 . . ?
N102 C116 H11H 108.6 . . ?
N102 C116 C117 114.68(19) . . ?
H11G C116 H11H 107.6 . . ?
C117 C116 H11G 108.6 . . ?
C117 C116 H11H 108.6 . . ?
C118 C117 C116 119.8(2) . . ?
C118 C117 C122 120.1(2) . . ?
C122 C117 C116 119.9(2) . . ?
O103 C118 C117 122.2(2) . . ?
O103 C118 C119 119.5(2) . . ?
C117 C118 C119 118.3(2) . . ?
O104 C119 C118 113.6(2) . . ?
O104 C119 C120 125.4(2) . . ?
C120 C119 C118 121.0(2) . . ?
C119 C120 H120 119.5 . . ?
C119 C120 C121 120.9(2) . . ?
C121 C120 H120 119.5 . . ?
C120 C121 C123 120.5(2) . . ?
C122 C121 C120 118.2(2) . . ?
C122 C121 C123 121.3(2) . . ?
C117 C122 H122 119.2 . . ?
C121 C122 C117 121.5(2) . . ?
C121 C122 H122 119.2 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
O104 C124 H12D 109.5 . . ?
O104 C124 H12E 109.5 . . ?
O104 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
N103 C125 H12G 108.9 . . ?
N103 C125 H12H 108.9 . . ?
N103 C125 C126 113.48(18) . . ?
H12G C125 H12H 107.7 . . ?
C126 C125 H12G 108.9 . . ?
C126 C125 H12H 108.9 . . ?
C127 C126 C125 119.6(2) . . ?
C127 C126 C131 120.1(2) . . ?
C131 C126 C125 120.1(2) . . ?
O105 C127 C126 122.7(2) . . ?
O105 C127 C128 118.8(2) . . ?
C126 C127 C128 118.5(2) . . ?
O106 C128 C127 113.4(2) . . ?
O106 C128 C129 125.7(2) . . ?
C129 C128 C127 120.9(2) . . ?
C128 C129 H129 119.7 . . ?
C128 C129 C130 120.6(2) . . ?
C130 C129 H129 119.7 . . ?
C129 C130 C132 119.8(2) . . ?
C131 C130 C129 118.9(2) . . ?
C131 C130 C132 121.3(3) . . ?
C126 C131 H131 119.5 . . ?
C130 C131 C126 120.9(2) . . ?
C130 C131 H131 119.5 . . ?
C130 C132 H13A 109.5 . . ?
C130 C132 H13B 109.5 . . ?
C130 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
O106 C133 H13D 109.5 . . ?
O106 C133 H13E 109.5 . . ?
O106 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
N201 C201 H20A 109.5 . . ?
N201 C201 H20B 109.5 . . ?
N201 C201 C202 110.7(2) . . ?
H20A C201 H20B 108.1 . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
N202 C202 C201 110.25(19) . . ?
N202 C202 H20C 109.6 . . ?
N202 C202 H20D 109.6 . . ?
C201 C202 H20C 109.6 . . ?
C201 C202 H20D 109.6 . . ?
H20C C202 H20D 108.1 . . ?
N202 C203 H20E 109.3 . . ?
N202 C203 H20F 109.3 . . ?
N202 C203 C204 111.6(2) . . ?
H20E C203 H20F 108.0 . . ?
C204 C203 H20E 109.3 . . ?
C204 C203 H20F 109.3 . . ?
N203 C204 C203 111.6(2) . . ?
N203 C204 H20G 109.3 . . ?
N203 C204 H20H 109.3 . . ?
C203 C204 H20G 109.3 . . ?
C203 C204 H20H 109.3 . . ?
H20G C204 H20H 108.0 . . ?
N203 C205 H20I 109.6 . . ?
N203 C205 H20J 109.6 . . ?
N203 C205 C206 110.4(2) . . ?
H20I C205 H20J 108.1 . . ?
C206 C205 H20I 109.6 . . ?
C206 C205 H20J 109.6 . . ?
N201 C206 C205 110.85(19) . . ?
N201 C206 H20K 109.5 . . ?
N201 C206 H20L 109.5 . . ?
C205 C206 H20K 109.5 . . ?
C205 C206 H20L 109.5 . . ?
H20K C206 H20L 108.1 . . ?
N201 C207 H20M 109.2 . . ?
N201 C207 H20N 109.2 . . ?
N201 C207 C208 111.9(2) . . ?
H20M C207 H20N 107.9 . . ?
C208 C207 H20M 109.2 . . ?
C208 C207 H20N 109.2 . . ?
C209 C208 C207 118.9(2) . . ?
C209 C208 C213 119.6(3) . . ?
C213 C208 C207 121.5(2) . . ?
O201 C209 C208 121.2(2) . . ?
O201 C209 C210 119.9(2) . . ?
C208 C209 C210 118.8(2) . . ?
O202 C210 C209 114.4(2) . . ?
O202 C210 C211 125.3(3) . . ?
C211 C210 C209 120.3(3) . . ?
C210 C211 H211 119.5 . . ?
C210 C211 C212 121.1(3) . . ?
C212 C211 H211 119.5 . . ?
C211 C212 C214 119.7(3) . . ?
C213 C212 C211 118.6(2) . . ?
C213 C212 C214 121.7(3) . . ?
C208 C213 H213 119.2 . . ?
C212 C213 C208 121.6(3) . . ?
C212 C213 H213 119.2 . . ?
C212 C214 H21A 109.5 . . ?
C212 C214 H21B 109.5 . . ?
C212 C214 H21C 109.5 . . ?
H21A C214 H21B 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
O202 C215 H21D 109.5 . . ?
O202 C215 H21E 109.5 . . ?
O202 C215 H21F 109.5 . . ?
H21D C215 H21E 109.5 . . ?
H21D C215 H21F 109.5 . . ?
H21E C215 H21F 109.5 . . ?
N202 C216 H21G 108.6 . . ?
N202 C216 H21H 108.6 . . ?
N202 C216 C217 114.62(19) . . ?
H21G C216 H21H 107.6 . . ?
C217 C216 H21G 108.6 . . ?
C217 C216 H21H 108.6 . . ?
C218 C217 C216 119.5(2) . . ?
C222 C217 C216 120.5(2) . . ?
C222 C217 C218 119.8(2) . . ?
O203 C218 C217 122.0(2) . . ?
O203 C218 C219 119.3(2) . . ?
C217 C218 C219 118.7(2) . . ?
O204 C219 C218 113.8(2) . . ?
O204 C219 C220 125.3(2) . . ?
C220 C219 C218 120.9(2) . . ?
C219 C220 H220 119.7 . . ?
C219 C220 C221 120.7(2) . . ?
C221 C220 H220 119.7 . . ?
C220 C221 C223 120.4(2) . . ?
C222 C221 C220 118.6(2) . . ?
C222 C221 C223 120.9(2) . . ?
C217 C222 H222 119.4 . . ?
C221 C222 C217 121.3(2) . . ?
C221 C222 H222 119.4 . . ?
C221 C223 H22A 109.5 . . ?
C221 C223 H22B 109.5 . . ?
C221 C223 H22C 109.5 . . ?
H22A C223 H22B 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
O204 C224 H22D 109.5 . . ?
O204 C224 H22E 109.5 . . ?
O204 C224 H22F 109.5 . . ?
H22D C224 H22E 109.5 . . ?
H22D C224 H22F 109.5 . . ?
H22E C224 H22F 109.5 . . ?
N203 C225 H22G 108.6 . . ?
N203 C225 H22H 108.6 . . ?
N203 C225 C226 114.6(2) . . ?
H22G C225 H22H 107.6 . . ?
C226 C225 H22G 108.6 . . ?
C226 C225 H22H 108.6 . . ?
C227 C226 C225 119.7(2) . . ?
C227 C226 C231 119.6(2) . . ?
C231 C226 C225 120.5(2) . . ?
O205 C227 C226 122.5(2) . . ?
O205 C227 C228 118.8(2) . . ?
C226 C227 C228 118.7(2) . . ?
O206 C228 C227 113.6(2) . . ?
O206 C228 C229 126.0(2) . . ?
C229 C228 C227 120.4(2) . . ?
C228 C229 H229 119.5 . . ?
C228 C229 C230 121.0(2) . . ?
C230 C229 H229 119.5 . . ?
C229 C230 C232 120.6(2) . . ?
C231 C230 C229 118.4(2) . . ?
C231 C230 C232 121.0(3) . . ?
C226 C231 H231 119.1 . . ?
C230 C231 C226 121.8(2) . . ?
C230 C231 H231 119.1 . . ?
C230 C232 H23A 109.5 . . ?
C230 C232 H23B 109.5 . . ?
C230 C232 H23C 109.5 . . ?
H23A C232 H23B 109.5 . . ?
H23A C232 H23C 109.5 . . ?
H23B C232 H23C 109.5 . . ?
O206 C233 H23D 109.5 . . ?
O206 C233 H23E 109.5 . . ?
O206 C233 H23F 109.5 . . ?
H23D C233 H23E 109.5 . . ?
H23D C233 H23F 109.5 . . ?
H23E C233 H23F 109.5 . . ?
O51 Cl O53 108.13(16) . . ?
O51 Cl O54 110.97(16) . . ?
O52 Cl O51 110.62(18) . . ?
O52 Cl O53 109.17(17) . . ?
O52 Cl O54 108.91(14) . . ?
O53 Cl O54 109.02(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd O101 C109 C108 -124.3(3) . . . . ?
Gd O101 C109 C110 56.1(4) . . . . ?
Gd O103 C118 C117 -111.4(2) . . . . ?
Gd O103 C118 C119 69.2(3) . . . . ?
Gd O105 C127 C126 -115.0(3) . . . . ?
Gd O105 C127 C128 65.7(3) . . . . ?
Gd O201 C209 C208 -127.5(3) . . . . ?
Gd O201 C209 C210 55.0(4) . . . . ?
Gd O203 C218 C217 -119.7(2) . . . . ?
Gd O203 C218 C219 60.2(3) . . . . ?
Gd O205 C227 C226 -116.6(2) . . . . ?
Gd O205 C227 C228 63.7(3) . . . . ?
Ni1 O101 C109 C108 35.8(3) . . . . ?
Ni1 O101 C109 C110 -143.76(18) . . . . ?
Ni1 O103 C118 C117 29.6(3) . . . . ?
Ni1 O103 C118 C119 -149.79(18) . . . . ?
Ni1 O105 C127 C126 33.5(3) . . . . ?
Ni1 O105 C127 C128 -145.81(17) . . . . ?
Ni1 N101 C101 C102 -48.9(2) . . . . ?
Ni1 N101 C106 C105 -21.5(2) . . . . ?
Ni1 N101 C107 C108 63.6(2) . . . . ?
Ni1 N102 C102 C101 -18.1(2) . . . . ?
Ni1 N102 C103 C104 -45.3(2) . . . . ?
Ni1 N102 C116 C117 66.0(2) . . . . ?
Ni1 N103 C104 C103 -18.4(2) . . . . ?
Ni1 N103 C105 C106 -46.6(2) . . . . ?
Ni1 N103 C125 C126 66.6(2) . . . . ?
Ni2 O201 C209 C208 42.8(3) . . . . ?
Ni2 O201 C209 C210 -134.8(2) . . . . ?
Ni2 O203 C218 C217 29.7(3) . . . . ?
Ni2 O203 C218 C219 -150.38(18) . . . . ?
Ni2 O205 C227 C226 31.5(3) . . . . ?
Ni2 O205 C227 C228 -148.27(17) . . . . ?
Ni2 N201 C201 C202 -50.3(2) . . . . ?
Ni2 N201 C206 C205 -22.1(2) . . . . ?
Ni2 N201 C207 C208 65.7(2) . . . . ?
Ni2 N202 C202 C201 -19.0(2) . . . . ?
Ni2 N202 C203 C204 -46.3(2) . . . . ?
Ni2 N202 C216 C217 64.9(2) . . . . ?
Ni2 N203 C204 C203 -17.4(2) . . . . ?
Ni2 N203 C205 C206 -45.9(2) . . . . ?
Ni2 N203 C225 C226 65.6(2) . . . . ?
O101 C109 C110 O102 -2.9(3) . . . . ?
O101 C109 C110 C111 176.7(2) . . . . ?
O102 C110 C111 C112 178.8(2) . . . . ?
O103 C118 C119 O104 0.3(3) . . . . ?
O103 C118 C119 C120 -179.7(2) . . . . ?
O104 C119 C120 C121 179.5(2) . . . . ?
O105 C127 C128 O106 2.4(3) . . . . ?
O105 C127 C128 C129 -176.5(2) . . . . ?
O106 C128 C129 C130 178.8(2) . . . . ?
O201 C209 C210 O202 -4.1(3) . . . . ?
O201 C209 C210 C211 174.3(2) . . . . ?
O202 C210 C211 C212 178.9(2) . . . . ?
O203 C218 C219 O204 -1.3(3) . . . . ?
O203 C218 C219 C220 179.7(2) . . . . ?
O204 C219 C220 C221 179.5(2) . . . . ?
O205 C227 C228 O206 1.3(3) . . . . ?
O205 C227 C228 C229 -177.7(2) . . . . ?
O206 C228 C229 C230 179.4(2) . . . . ?
N101 C101 C102 N102 46.9(3) . . . . ?
N101 C107 C108 C109 -64.0(3) . . . . ?
N101 C107 C108 C113 118.7(3) . . . . ?
N102 C103 C104 N103 44.0(3) . . . . ?
N102 C116 C117 C118 -58.4(3) . . . . ?
N102 C116 C117 C122 126.5(2) . . . . ?
N103 C105 C106 N101 46.8(3) . . . . ?
N103 C125 C126 C127 -59.3(3) . . . . ?
N103 C125 C126 C131 125.3(2) . . . . ?
N201 C201 C202 N202 48.1(3) . . . . ?
N201 C207 C208 C209 -66.0(3) . . . . ?
N201 C207 C208 C213 111.7(3) . . . . ?
N202 C203 C204 N203 44.1(3) . . . . ?
N202 C216 C217 C218 -61.1(3) . . . . ?
N202 C216 C217 C222 124.4(2) . . . . ?
N203 C205 C206 N201 46.5(3) . . . . ?
N203 C225 C226 C227 -58.9(3) . . . . ?
N203 C225 C226 C231 125.9(2) . . . . ?
C101 N101 C106 C105 -134.3(2) . . . . ?
C101 N101 C107 C108 176.0(2) . . . . ?
C102 N102 C103 C104 71.4(2) . . . . ?
C102 N102 C116 C117 -55.2(3) . . . . ?
C103 N102 C102 C101 -132.2(2) . . . . ?
C103 N102 C116 C117 -179.77(19) . . . . ?
C104 N103 C105 C106 70.4(2) . . . . ?
C104 N103 C125 C126 -54.8(3) . . . . ?
C105 N103 C104 C103 -132.9(2) . . . . ?
C105 N103 C125 C126 -178.8(2) . . . . ?
C106 N101 C101 C102 68.2(3) . . . . ?
C106 N101 C107 C108 -57.6(3) . . . . ?
C107 N101 C101 C102 -166.59(19) . . . . ?
C107 N101 C106 C105 100.5(2) . . . . ?
C107 C108 C109 O101 7.2(3) . . . . ?
C107 C108 C109 C110 -173.2(2) . . . . ?
C107 C108 C113 C112 175.4(2) . . . . ?
C108 C109 C110 O102 177.5(2) . . . . ?
C108 C109 C110 C111 -2.9(4) . . . . ?
C109 C108 C113 C112 -1.9(4) . . . . ?
C109 C110 C111 C112 -0.7(4) . . . . ?
C110 C111 C112 C113 3.1(4) . . . . ?
C110 C111 C112 C114 -174.5(2) . . . . ?
C111 C112 C113 C108 -1.8(4) . . . . ?
C113 C108 C109 O101 -175.4(2) . . . . ?
C113 C108 C109 C110 4.2(3) . . . . ?
C114 C112 C113 C108 175.7(2) . . . . ?
C115 O102 C110 C109 -169.7(2) . . . . ?
C115 O102 C110 C111 10.8(4) . . . . ?
C116 N102 C102 C101 104.9(2) . . . . ?
C116 N102 C103 C104 -164.29(19) . . . . ?
C116 C117 C118 O103 5.1(3) . . . . ?
C116 C117 C118 C119 -175.5(2) . . . . ?
C116 C117 C122 C121 174.6(2) . . . . ?
C117 C118 C119 O104 -179.1(2) . . . . ?
C117 C118 C119 C120 1.0(4) . . . . ?
C118 C117 C122 C121 -0.5(4) . . . . ?
C118 C119 C120 C121 -0.5(4) . . . . ?
C119 C120 C121 C122 -0.4(4) . . . . ?
C119 C120 C121 C123 179.6(2) . . . . ?
C120 C121 C122 C117 0.9(4) . . . . ?
C122 C117 C118 O103 -179.8(2) . . . . ?
C122 C117 C118 C119 -0.5(3) . . . . ?
C123 C121 C122 C117 -179.1(2) . . . . ?
C124 O104 C119 C118 -171.9(2) . . . . ?
C124 O104 C119 C120 8.0(4) . . . . ?
C125 N103 C104 C103 103.8(2) . . . . ?
C125 N103 C105 C106 -164.58(19) . . . . ?
C125 C126 C127 O105 3.1(3) . . . . ?
C125 C126 C127 C128 -177.6(2) . . . . ?
C125 C126 C131 C130 173.9(2) . . . . ?
C126 C127 C128 O106 -176.9(2) . . . . ?
C126 C127 C128 C129 4.2(3) . . . . ?
C127 C126 C131 C130 -1.5(4) . . . . ?
C127 C128 C129 C130 -2.3(4) . . . . ?
C128 C129 C130 C131 -1.5(4) . . . . ?
C128 C129 C130 C132 177.2(2) . . . . ?
C129 C130 C131 C126 3.4(4) . . . . ?
C131 C126 C127 O105 178.5(2) . . . . ?
C131 C126 C127 C128 -2.2(3) . . . . ?
C132 C130 C131 C126 -175.2(2) . . . . ?
C133 O106 C128 C127 -178.7(2) . . . . ?
C133 O106 C128 C129 0.2(4) . . . . ?
C201 N201 C206 C205 -135.0(2) . . . . ?
C201 N201 C207 C208 178.5(2) . . . . ?
C202 N202 C203 C204 71.0(3) . . . . ?
C202 N202 C216 C217 -56.3(3) . . . . ?
C203 N202 C202 C201 -133.5(2) . . . . ?
C203 N202 C216 C217 178.8(2) . . . . ?
C204 N203 C205 C206 71.2(2) . . . . ?
C204 N203 C225 C226 -56.0(3) . . . . ?
C205 N203 C204 C203 -132.2(2) . . . . ?
C205 N203 C225 C226 -179.5(2) . . . . ?
C206 N201 C201 C202 67.1(2) . . . . ?
C206 N201 C207 C208 -56.2(3) . . . . ?
C207 N201 C201 C202 -168.0(2) . . . . ?
C207 N201 C206 C205 100.3(2) . . . . ?
C207 C208 C209 O201 4.1(4) . . . . ?
C207 C208 C209 C210 -178.3(2) . . . . ?
C207 C208 C213 C212 -179.7(2) . . . . ?
C208 C209 C210 O202 178.3(2) . . . . ?
C208 C209 C210 C211 -3.3(4) . . . . ?
C209 C208 C213 C212 -2.0(4) . . . . ?
C209 C210 C211 C212 0.7(4) . . . . ?
C210 C211 C212 C213 1.2(4) . . . . ?
C210 C211 C212 C214 -178.7(3) . . . . ?
C211 C212 C213 C208 -0.6(4) . . . . ?
C213 C208 C209 O201 -173.6(2) . . . . ?
C213 C208 C209 C210 3.9(4) . . . . ?
C214 C212 C213 C208 179.3(2) . . . . ?
C215 O202 C210 C209 -174.0(2) . . . . ?
C215 O202 C210 C211 7.7(4) . . . . ?
C216 N202 C202 C201 103.6(2) . . . . ?
C216 N202 C203 C204 -165.0(2) . . . . ?
C216 C217 C218 O203 7.9(3) . . . . ?
C216 C217 C218 C219 -172.0(2) . . . . ?
C216 C217 C222 C221 171.7(2) . . . . ?
C217 C218 C219 O204 178.6(2) . . . . ?
C217 C218 C219 C220 -0.4(4) . . . . ?
C218 C217 C222 C221 -2.8(4) . . . . ?
C218 C219 C220 C221 -1.5(4) . . . . ?
C219 C220 C221 C222 1.3(4) . . . . ?
C219 C220 C221 C223 178.7(3) . . . . ?
C220 C221 C222 C217 0.8(4) . . . . ?
C222 C217 C218 O203 -177.6(2) . . . . ?
C222 C217 C218 C219 2.5(3) . . . . ?
C223 C221 C222 C217 -176.6(2) . . . . ?
C224 O204 C219 C218 -172.7(2) . . . . ?
C224 O204 C219 C220 6.3(4) . . . . ?
C225 N203 C204 C203 105.1(2) . . . . ?
C225 N203 C205 C206 -164.3(2) . . . . ?
C225 C226 C227 O205 4.2(4) . . . . ?
C225 C226 C227 C228 -176.0(2) . . . . ?
C225 C226 C231 C230 173.4(2) . . . . ?
C226 C227 C228 O206 -178.5(2) . . . . ?
C226 C227 C228 C229 2.6(3) . . . . ?
C227 C226 C231 C230 -1.8(4) . . . . ?
C227 C228 C229 C230 -1.8(4) . . . . ?
C228 C229 C230 C231 -0.8(4) . . . . ?
C228 C229 C230 C232 176.6(2) . . . . ?
C229 C230 C231 C226 2.7(4) . . . . ?
C231 C226 C227 O205 179.5(2) . . . . ?
C231 C226 C227 C228 -0.8(3) . . . . ?
C232 C230 C231 C226 -174.8(2) . . . . ?
C233 O206 C228 C227 -174.5(2) . . . . ?
C233 O206 C228 C229 4.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co_mg69
_database_code_depnum_ccdc_archive 'CCDC 1458680'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_audit_creation_date             
;
'Mon Oct 27 16:44:25 2014'
;

_audit_block_code                co_mg69
_audit_block_refno               2212
_audit_block_usercomment         'MG394, irregular light violet'


_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C66 H86 N6 Ni2 O13 Tb, Cl O4, 2(C H4 O)'
_chemical_formula_sum            'C68 H94 Cl N6 Ni2 O19 Tb'
_chemical_formula_weight         1611.28
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            'light violet'
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'c68 H94 cl1 n6 Ni2 o19 tb1'
_chemical_oxdiff_usercomment     'MG394, irregular light violet'
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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'C 2/c'
_symmetry_int_tables_number      15
_chemical_absolute_configuration .

_space_group_name_Hall           '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.7091(2)
_cell_length_b                   18.98270(18)
_cell_length_c                   19.1549(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.0376(12)
_cell_angle_gamma                90
_cell_volume                     6774.48(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    46251
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      28.8310
_cell_measurement_theta_min      3.4930
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            94491
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.980
_diffrn_reflns_theta_min         3.282
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00  -11.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -57.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega    4.00   85.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   57.0000 -180.0000 162

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00   49.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega  -12.00   50.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   77.0000  -90.0000 124

#__ type_ start__ end____ width___ exp.time_
  5 omega   22.00   48.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega  -34.00    1.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -57.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
  7 omega  -52.00   49.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000  -30.0000 202

#__ type_ start__ end____ width___ exp.time_
  8 omega   -4.00   22.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   38.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  9 omega   -2.00   24.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   77.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 10 omega  -52.00   49.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000 -120.0000 202

#__ type_ start__ end____ width___ exp.time_
 11 omega  -51.00   49.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000   90.0000 200

#__ type_ start__ end____ width___ exp.time_
 12 omega  -28.00   -2.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega   11.00   49.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000  150.0000 76

#__ type_ start__ end____ width___ exp.time_
 14 omega   -3.00   87.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   57.0000  -30.0000 180

#__ type_ start__ end____ width___ exp.time_
 15 omega   25.00   51.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   38.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 16 omega  -11.00   89.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   77.0000   60.0000 200

#__ type_ start__ end____ width___ exp.time_
 17 omega  -43.00   50.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -79.0000   32.9795 186

#__ type_ start__ end____ width___ exp.time_
 18 omega  -52.00   49.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000  -60.0000 202

#__ type_ start__ end____ width___ exp.time_
 19 omega   -7.00   91.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   38.0000  -30.0000 196

#__ type_ start__ end____ width___ exp.time_
 20 omega  -50.00   40.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -57.0000   30.0000 180

#__ type_ start__ end____ width___ exp.time_
 21 omega  -12.00   89.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   77.0000   30.0000 202

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0169898000
_diffrn_orient_matrix_UB_12      -0.0031275000
_diffrn_orient_matrix_UB_13      -0.0272776000
_diffrn_orient_matrix_UB_21      -0.0277530000
_diffrn_orient_matrix_UB_22      0.0202969000
_diffrn_orient_matrix_UB_23      -0.0247347000
_diffrn_orient_matrix_UB_31      0.0197633000
_diffrn_orient_matrix_UB_32      0.0312260000
_diffrn_orient_matrix_UB_33      0.0133462000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8333
_reflns_number_total             8626
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         8626
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.191
_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)+(0.0220P)²+17.6504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl-O51 \\sim Cl-O52 \\sim Cl-O53
 with sigma of 0.005
 O51-O52 \\sim O51-O53 \\sim O52-O53
 with sigma of 0.01
3. Rigid body (RIGU) restrains
 Cl, O101, O102, O103, O104, O105, O106, O107, O51, O52, O53, O71
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O107(0.5) Cl(0.5) O52(0.5) O53(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C116(H11G,H11H), C125(H12G,H12H)
5.b Aromatic/amide H refined with riding coordinates:
 C111(H111), C113(H113), C120(H120), C122(H122), C129(H129), C131(H131)
5.c Idealised Me refined as rotating group:
 C114(H11A,H11B,H11C), C115(H11D,H11E,H11F), C123(H12A,H12B,H12C), C124(H12D,
 H12E,H12F), C132(H13A,H13B,H13C), C133(H13D,H13E,H13F), C71(H71A,H71B,H71C)
5.d Idealised tetrahedral OH refined as rotating group:
 O71(H71)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Tb Tb 0.5000 0.33401(2) 0.2500 0.01218(4) Uani 1 2 d S T P . .
Ni1 Ni 0.53411(2) 0.31294(2) 0.41604(2) 0.01163(6) Uani 1 1 d . . . . .
O101 O 0.49876(8) 0.24570(8) 0.32977(8) 0.0142(3) Uani 1 1 d . U . . .
O102 O 0.38597(8) 0.17381(8) 0.25403(9) 0.0192(3) Uani 1 1 d . U . . .
O103 O 0.45636(8) 0.37792(8) 0.34625(8) 0.0138(3) Uani 1 1 d . U . . .
O104 O 0.39660(9) 0.50323(9) 0.29652(10) 0.0238(4) Uani 1 1 d . U . . .
O105 O 0.59824(8) 0.34466(8) 0.35480(9) 0.0180(3) Uani 1 1 d . U . . .
O106 O 0.70520(9) 0.32118(9) 0.30489(9) 0.0211(3) Uani 1 1 d . U . . .
O107 O 0.5158(2) 0.45786(17) 0.2666(2) 0.0241(10) Uani 0.5 1 d . U . . .
N101 N 0.60542(9) 0.24015(10) 0.48298(10) 0.0148(3) Uani 1 1 d . . . . .
N102 N 0.46959(9) 0.28530(9) 0.47775(9) 0.0137(3) Uani 1 1 d . . . . .
N103 N 0.58127(9) 0.38597(10) 0.49676(10) 0.0142(3) Uani 1 1 d . . . . .
C101 C 0.57297(12) 0.20699(12) 0.53523(12) 0.0179(4) Uani 1 1 d . . . . .
H10A H 0.5918 0.2303 0.5840 0.022 Uiso 1 1 calc R . . . .
H10B H 0.5867 0.1567 0.5418 0.022 Uiso 1 1 calc R . . . .
C102 C 0.49146(11) 0.21312(11) 0.50656(12) 0.0164(4) Uani 1 1 d . . . . .
H10C H 0.4714 0.1783 0.4667 0.020 Uiso 1 1 calc R . . . .
H10D H 0.4720 0.2027 0.5470 0.020 Uiso 1 1 calc R . . . .
C103 C 0.48332(11) 0.33738(12) 0.53979(12) 0.0165(4) Uani 1 1 d . . . . .
H10E H 0.5128 0.3147 0.5864 0.020 Uiso 1 1 calc R . . . .
H10F H 0.4370 0.3514 0.5455 0.020 Uiso 1 1 calc R . . . .
C104 C 0.52205(11) 0.40298(12) 0.52620(12) 0.0162(4) Uani 1 1 d . . . . .
H10G H 0.4870 0.4340 0.4907 0.019 Uiso 1 1 calc R . . . .
H10H H 0.5419 0.4292 0.5732 0.019 Uiso 1 1 calc R . . . .
C105 C 0.64374(11) 0.35177(12) 0.55260(12) 0.0178(4) Uani 1 1 d . . . . .
H10I H 0.6305 0.3394 0.5967 0.021 Uiso 1 1 calc R . . . .
H10J H 0.6842 0.3855 0.5681 0.021 Uiso 1 1 calc R . . . .
C106 C 0.66794(11) 0.28484(12) 0.52202(12) 0.0174(4) Uani 1 1 d . . . . .
H10K H 0.6938 0.2982 0.4875 0.021 Uiso 1 1 calc R . . . .
H10L H 0.7014 0.2578 0.5632 0.021 Uiso 1 1 calc R . . . .
C107 C 0.62408(11) 0.18679(12) 0.43488(12) 0.0168(4) Uani 1 1 d . . . . .
H10M H 0.6620 0.1553 0.4659 0.020 Uiso 1 1 calc R . . . .
H10N H 0.6435 0.2112 0.3998 0.020 Uiso 1 1 calc R . . . .
C108 C 0.55986(11) 0.14289(11) 0.39185(12) 0.0152(4) Uani 1 1 d . . . . .
C109 C 0.50116(11) 0.17615(11) 0.34013(12) 0.0144(4) Uani 1 1 d . . . . .
C110 C 0.44143(11) 0.13509(12) 0.30097(12) 0.0159(4) Uani 1 1 d . . . . .
C111 C 0.44103(12) 0.06306(12) 0.31148(13) 0.0202(5) Uani 1 1 d . . . . .
H111 H 0.4008 0.0360 0.2834 0.024 Uiso 1 1 calc R . . . .
C112 C 0.49939(13) 0.02968(12) 0.36311(14) 0.0221(5) Uani 1 1 d . . . . .
C113 C 0.55769(12) 0.07036(12) 0.40283(13) 0.0199(4) Uani 1 1 d . . . . .
H113 H 0.5972 0.0482 0.4385 0.024 Uiso 1 1 calc R . . . .
C114 C 0.49771(15) -0.04906(13) 0.37440(18) 0.0345(6) Uani 1 1 d . . . . .
H11A H 0.4485 -0.0638 0.3686 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.5292 -0.0611 0.4242 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.5143 -0.0733 0.3378 0.052 Uiso 1 1 calc GR . . . .
C115 C 0.32287(12) 0.13653(13) 0.21526(14) 0.0235(5) Uani 1 1 d . . . . .
H11D H 0.3341 0.1008 0.1838 0.035 Uiso 1 1 calc GR . . . .
H11E H 0.2872 0.1694 0.1846 0.035 Uiso 1 1 calc GR . . . .
H11F H 0.3036 0.1135 0.2506 0.035 Uiso 1 1 calc GR . . . .
C116 C 0.39342(11) 0.28267(11) 0.42871(12) 0.0154(4) Uani 1 1 d . . . . .
H11G H 0.3639 0.2626 0.4569 0.019 Uiso 1 1 calc R . . . .
H11H H 0.3899 0.2504 0.3871 0.019 Uiso 1 1 calc R . . . .
C117 C 0.36237(11) 0.35297(11) 0.39789(11) 0.0146(4) Uani 1 1 d . . . . .
C118 C 0.39499(11) 0.39509(11) 0.35753(11) 0.0133(4) Uani 1 1 d . . . . .
C119 C 0.35975(11) 0.45924(12) 0.32903(12) 0.0162(4) Uani 1 1 d . . . . .
C120 C 0.29291(12) 0.47576(12) 0.33379(12) 0.0187(4) Uani 1 1 d . . . . .
H120 H 0.2698 0.5181 0.3121 0.022 Uiso 1 1 calc R . . . .
C121 C 0.25898(12) 0.43104(12) 0.37009(12) 0.0182(4) Uani 1 1 d . . . . .
C122 C 0.29564(11) 0.37170(12) 0.40386(12) 0.0166(4) Uani 1 1 d . . . . .
H122 H 0.2750 0.3426 0.4320 0.020 Uiso 1 1 calc R . . . .
C123 C 0.18343(13) 0.44516(15) 0.36922(14) 0.0267(5) Uani 1 1 d . . . . .
H12A H 0.1810 0.4921 0.3896 0.040 Uiso 1 1 calc GR . . . .
H12B H 0.1696 0.4096 0.3992 0.040 Uiso 1 1 calc GR . . . .
H12C H 0.1506 0.4429 0.3183 0.040 Uiso 1 1 calc GR . . . .
C124 C 0.35877(13) 0.56021(13) 0.25218(14) 0.0245(5) Uani 1 1 d . . . . .
H12D H 0.3166 0.5420 0.2134 0.037 Uiso 1 1 calc GR . . . .
H12E H 0.3903 0.5843 0.2295 0.037 Uiso 1 1 calc GR . . . .
H12F H 0.3434 0.5935 0.2832 0.037 Uiso 1 1 calc GR . . . .
C125 C 0.60135(11) 0.45093(11) 0.46399(12) 0.0162(4) Uani 1 1 d . . . . .
H12G H 0.6166 0.4875 0.5028 0.019 Uiso 1 1 calc R . . . .
H12H H 0.5583 0.4688 0.4250 0.019 Uiso 1 1 calc R . . . .
C126 C 0.66079(11) 0.44039(11) 0.43094(12) 0.0155(4) Uani 1 1 d . . . . .
C127 C 0.65485(11) 0.38771(11) 0.37834(12) 0.0151(4) Uani 1 1 d . . . . .
C128 C 0.71271(11) 0.37819(11) 0.35071(11) 0.0158(4) Uani 1 1 d . . . . .
C129 C 0.77004(11) 0.42483(12) 0.36947(12) 0.0182(4) Uani 1 1 d . . . . .
H129 H 0.8076 0.4187 0.3491 0.022 Uiso 1 1 calc R . . . .
C130 C 0.77335(12) 0.48082(13) 0.41805(12) 0.0194(4) Uani 1 1 d . . . . .
C131 C 0.71950(12) 0.48651(12) 0.44963(12) 0.0177(4) Uani 1 1 d . . . . .
H131 H 0.7225 0.5226 0.4849 0.021 Uiso 1 1 calc R . . . .
C132 C 0.83233(14) 0.53538(14) 0.43207(14) 0.0270(5) Uani 1 1 d . . . . .
H13A H 0.8781 0.5118 0.4379 0.041 Uiso 1 1 calc GR . . . .
H13B H 0.8359 0.5616 0.4772 0.041 Uiso 1 1 calc GR . . . .
H13C H 0.8212 0.5680 0.3902 0.041 Uiso 1 1 calc GR . . . .
C133 C 0.76070(13) 0.30902(14) 0.27392(13) 0.0225(5) Uani 1 1 d . . . . .
H13D H 0.7476 0.2690 0.2398 0.034 Uiso 1 1 calc GR . . . .
H13E H 0.8056 0.2985 0.3135 0.034 Uiso 1 1 calc GR . . . .
H13F H 0.7671 0.3511 0.2471 0.034 Uiso 1 1 calc GR . . . .
Cl Cl 0.48673(10) 0.74369(8) 0.25855(10) 0.0427(4) Uani 0.5 1 d D U . . .
O51 O 0.53427(19) 0.7820(2) 0.31234(17) 0.0961(11) Uani 1 1 d D U . . .
O52 O 0.4249(3) 0.7402(3) 0.2778(3) 0.0762(17) Uani 0.5 1 d D U . . .
O53 O 0.5138(4) 0.6758(2) 0.2692(5) 0.079(3) Uani 0.5 1 d D U . . .
O71 O 0.33497(14) 0.24788(14) 0.57774(14) 0.0544(6) Uani 1 1 d . U . . .
H71 H 0.3691 0.2355 0.6151 0.082 Uiso 1 1 calc GR . . . .
C71 C 0.2987(2) 0.30561(19) 0.5963(2) 0.0493(8) Uani 1 1 d . . . . .
H71A H 0.2522 0.3121 0.5577 0.074 Uiso 1 1 calc GR . . . .
H71B H 0.3277 0.3484 0.6004 0.074 Uiso 1 1 calc GR . . . .
H71C H 0.2913 0.2963 0.6436 0.074 Uiso 1 1 calc GR . . . .
H107 H 0.5222(19) 0.4758(18) 0.229(2) 0.042(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb Ni1 3.0548(3) . ?
Tb Ni1 3.0548(3) 2_655 ?
Tb O101 2.2738(14) 2_655 ?
Tb O101 2.2737(14) . ?
Tb O103 2.4225(14) 2_655 ?
Tb O103 2.4225(14) . ?
Tb O105 2.2985(15) 2_655 ?
Tb O105 2.2986(15) . ?
Tb O107 2.379(3) . ?
Tb O107 2.379(3) 2_655 ?
Ni1 O101 2.0233(15) . ?
Ni1 O103 2.0784(14) . ?
Ni1 O105 2.0744(15) . ?
Ni1 N101 2.0864(18) . ?
Ni1 N102 2.0665(17) . ?
Ni1 N103 2.0589(18) . ?
O101 C109 1.334(3) . ?
O102 C110 1.379(3) . ?
O102 C115 1.413(3) . ?
O103 C118 1.336(2) . ?
O104 C119 1.381(3) . ?
O104 C124 1.426(3) . ?
O105 C127 1.337(3) . ?
O106 C128 1.371(3) . ?
O106 C133 1.423(3) . ?
O107 O107 0.731(7) 2_655 ?
O107 H107 0.84(3) . ?
N101 C101 1.492(3) . ?
N101 C106 1.482(3) . ?
N101 C107 1.494(3) . ?
N102 C102 1.487(3) . ?
N102 C103 1.501(3) . ?
N102 C116 1.490(3) . ?
N103 C104 1.488(3) . ?
N103 C105 1.491(3) . ?
N103 C125 1.494(3) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.523(3) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.527(3) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.538(3) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C107 C108 1.515(3) . ?
C108 C109 1.404(3) . ?
C108 C113 1.396(3) . ?
C109 C110 1.407(3) . ?
C110 C111 1.382(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.400(3) . ?
C112 C113 1.387(3) . ?
C112 C114 1.512(3) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C116 C117 1.506(3) . ?
C117 C118 1.405(3) . ?
C117 C122 1.403(3) . ?
C118 C119 1.420(3) . ?
C119 C120 1.386(3) . ?
C120 H120 0.9500 . ?
C120 C121 1.398(3) . ?
C121 C122 1.380(3) . ?
C121 C123 1.508(3) . ?
C122 H122 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C125 C126 1.516(3) . ?
C126 C127 1.397(3) . ?
C126 C131 1.401(3) . ?
C127 C128 1.417(3) . ?
C128 C129 1.387(3) . ?
C129 H129 0.9500 . ?
C129 C130 1.400(3) . ?
C130 C131 1.387(3) . ?
C130 C132 1.514(3) . ?
C131 H131 0.9500 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
Cl Cl 0.702(3) 2_655 ?
Cl O51 1.356(3) . ?
Cl O51 1.475(3) 2_655 ?
Cl O52 2.076(5) 2_655 ?
Cl O52 1.384(4) . ?
Cl O53 1.384(4) . ?
Cl O53 1.392(6) 2_655 ?
O51 Cl 1.475(3) 2_655 ?
O52 Cl 2.076(5) 2_655 ?
O53 Cl 1.392(6) 2_655 ?
O53 O53 0.760(13) 2_655 ?
O71 H71 0.8400 . ?
O71 C71 1.415(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni1 Tb Ni1 164.958(11) 2_655 . ?
O101 Tb Ni1 41.48(4) . . ?
O101 Tb Ni1 41.48(4) 2_655 2_655 ?
O101 Tb Ni1 123.80(4) . 2_655 ?
O101 Tb Ni1 123.80(4) 2_655 . ?
O101 Tb O101 85.01(7) . 2_655 ?
O101 Tb O103 69.99(5) . . ?
O101 Tb O103 148.16(5) . 2_655 ?
O101 Tb O103 69.99(5) 2_655 2_655 ?
O101 Tb O103 148.16(5) 2_655 . ?
O101 Tb O105 70.65(5) 2_655 2_655 ?
O101 Tb O105 117.46(5) . 2_655 ?
O101 Tb O105 70.65(5) . . ?
O101 Tb O105 117.46(5) 2_655 . ?
O101 Tb O107 142.09(12) . 2_655 ?
O101 Tb O107 131.91(11) 2_655 2_655 ?
O101 Tb O107 131.91(11) . . ?
O101 Tb O107 142.09(12) 2_655 . ?
O103 Tb Ni1 42.68(3) . . ?
O103 Tb Ni1 145.61(3) 2_655 . ?
O103 Tb Ni1 42.68(3) 2_655 2_655 ?
O103 Tb Ni1 145.61(3) . 2_655 ?
O103 Tb O103 139.75(7) . 2_655 ?
O105 Tb Ni1 42.75(4) . . ?
O105 Tb Ni1 139.23(4) 2_655 . ?
O105 Tb Ni1 42.75(4) 2_655 2_655 ?
O105 Tb Ni1 139.23(4) . 2_655 ?
O105 Tb O103 73.27(5) 2_655 2_655 ?
O105 Tb O103 103.14(5) 2_655 . ?
O105 Tb O103 103.14(5) . 2_655 ?
O105 Tb O103 73.27(5) . . ?
O105 Tb O105 169.91(8) 2_655 . ?
O105 Tb O107 93.79(9) . 2_655 ?
O105 Tb O107 76.11(9) 2_655 2_655 ?
O105 Tb O107 76.11(9) . . ?
O105 Tb O107 93.79(9) 2_655 . ?
O107 Tb Ni1 90.86(10) . . ?
O107 Tb Ni1 104.10(10) . 2_655 ?
O107 Tb Ni1 104.10(10) 2_655 . ?
O107 Tb Ni1 90.86(10) 2_655 2_655 ?
O107 Tb O103 72.46(12) . 2_655 ?
O107 Tb O103 67.75(13) 2_655 2_655 ?
O107 Tb O103 72.46(12) 2_655 . ?
O107 Tb O103 67.75(13) . . ?
O107 Tb O107 17.68(17) . 2_655 ?
O101 Ni1 Tb 48.10(4) . . ?
O101 Ni1 O103 82.18(6) . . ?
O101 Ni1 O105 80.35(6) . . ?
O101 Ni1 N101 93.88(6) . . ?
O101 Ni1 N102 101.23(7) . . ?
O101 Ni1 N103 171.46(7) . . ?
O103 Ni1 Tb 52.20(4) . . ?
O103 Ni1 N101 174.74(7) . . ?
O105 Ni1 Tb 48.78(4) . . ?
O105 Ni1 O103 85.50(6) . . ?
O105 Ni1 N101 97.31(7) . . ?
N101 Ni1 Tb 127.01(5) . . ?
N102 Ni1 Tb 131.40(5) . . ?
N102 Ni1 O103 93.23(6) . . ?
N102 Ni1 O105 177.84(7) . . ?
N102 Ni1 N101 84.09(7) . . ?
N103 Ni1 Tb 125.86(5) . . ?
N103 Ni1 O103 98.10(6) . . ?
N103 Ni1 O105 91.15(6) . . ?
N103 Ni1 N101 86.32(7) . . ?
N103 Ni1 N102 87.29(7) . . ?
Ni1 O101 Tb 90.43(6) . . ?
C109 O101 Tb 145.30(13) . . ?
C109 O101 Ni1 121.13(13) . . ?
C110 O102 C115 116.76(18) . . ?
Ni1 O103 Tb 85.12(5) . . ?
C118 O103 Tb 140.51(12) . . ?
C118 O103 Ni1 123.85(13) . . ?
C119 O104 C124 118.51(18) . . ?
Ni1 O105 Tb 88.47(5) . . ?
C127 O105 Tb 136.13(14) . . ?
C127 O105 Ni1 125.59(13) . . ?
C128 O106 C133 117.25(18) . . ?
Tb O107 H107 110(2) . . ?
O107 O107 Tb 81.16(8) 2_655 . ?
O107 O107 H107 65(2) 2_655 . ?
C101 N101 Ni1 109.98(12) . . ?
C101 N101 C107 111.92(17) . . ?
C106 N101 Ni1 102.33(13) . . ?
C106 N101 C101 111.78(17) . . ?
C106 N101 C107 111.59(16) . . ?
C107 N101 Ni1 108.78(13) . . ?
C102 N102 Ni1 106.75(12) . . ?
C102 N102 C103 110.94(16) . . ?
C102 N102 C116 108.27(16) . . ?
C103 N102 Ni1 107.46(13) . . ?
C116 N102 Ni1 109.24(13) . . ?
C116 N102 C103 113.94(16) . . ?
C104 N103 Ni1 102.29(12) . . ?
C104 N103 C105 112.89(16) . . ?
C104 N103 C125 109.16(16) . . ?
C105 N103 Ni1 108.09(13) . . ?
C105 N103 C125 113.00(17) . . ?
C125 N103 Ni1 110.90(13) . . ?
N101 C101 H10A 109.4 . . ?
N101 C101 H10B 109.4 . . ?
N101 C101 C102 111.00(17) . . ?
H10A C101 H10B 108.0 . . ?
C102 C101 H10A 109.4 . . ?
C102 C101 H10B 109.4 . . ?
N102 C102 C101 110.37(18) . . ?
N102 C102 H10C 109.6 . . ?
N102 C102 H10D 109.6 . . ?
C101 C102 H10C 109.6 . . ?
C101 C102 H10D 109.6 . . ?
H10C C102 H10D 108.1 . . ?
N102 C103 H10E 109.2 . . ?
N102 C103 H10F 109.2 . . ?
N102 C103 C104 111.92(17) . . ?
H10E C103 H10F 107.9 . . ?
C104 C103 H10E 109.2 . . ?
C104 C103 H10F 109.2 . . ?
N103 C104 C103 112.66(17) . . ?
N103 C104 H10G 109.1 . . ?
N103 C104 H10H 109.1 . . ?
C103 C104 H10G 109.1 . . ?
C103 C104 H10H 109.1 . . ?
H10G C104 H10H 107.8 . . ?
N103 C105 H10I 109.2 . . ?
N103 C105 H10J 109.2 . . ?
N103 C105 C106 111.87(17) . . ?
H10I C105 H10J 107.9 . . ?
C106 C105 H10I 109.2 . . ?
C106 C105 H10J 109.2 . . ?
N101 C106 C105 110.79(17) . . ?
N101 C106 H10K 109.5 . . ?
N101 C106 H10L 109.5 . . ?
C105 C106 H10K 109.5 . . ?
C105 C106 H10L 109.5 . . ?
H10K C106 H10L 108.1 . . ?
N101 C107 H10M 109.2 . . ?
N101 C107 H10N 109.2 . . ?
N101 C107 C108 112.24(17) . . ?
H10M C107 H10N 107.9 . . ?
C108 C107 H10M 109.2 . . ?
C108 C107 H10N 109.2 . . ?
C109 C108 C107 119.11(19) . . ?
C113 C108 C107 121.5(2) . . ?
C113 C108 C109 119.4(2) . . ?
O101 C109 C108 122.09(19) . . ?
O101 C109 C110 119.09(19) . . ?
C108 C109 C110 118.73(19) . . ?
O102 C110 C109 113.55(18) . . ?
O102 C110 C111 125.5(2) . . ?
C111 C110 C109 120.9(2) . . ?
C110 C111 H111 119.7 . . ?
C110 C111 C112 120.5(2) . . ?
C112 C111 H111 119.7 . . ?
C111 C112 C114 119.8(2) . . ?
C113 C112 C111 118.6(2) . . ?
C113 C112 C114 121.6(2) . . ?
C108 C113 H113 119.1 . . ?
C112 C113 C108 121.8(2) . . ?
C112 C113 H113 119.1 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O102 C115 H11D 109.5 . . ?
O102 C115 H11E 109.5 . . ?
O102 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
N102 C116 H11G 108.6 . . ?
N102 C116 H11H 108.6 . . ?
N102 C116 C117 114.49(17) . . ?
H11G C116 H11H 107.6 . . ?
C117 C116 H11G 108.6 . . ?
C117 C116 H11H 108.6 . . ?
C118 C117 C116 121.29(18) . . ?
C122 C117 C116 117.69(19) . . ?
C122 C117 C118 120.7(2) . . ?
O103 C118 C117 123.42(19) . . ?
O103 C118 C119 120.13(18) . . ?
C117 C118 C119 116.44(19) . . ?
O104 C119 C118 115.38(18) . . ?
O104 C119 C120 122.9(2) . . ?
C120 C119 C118 121.7(2) . . ?
C119 C120 H120 119.5 . . ?
C119 C120 C121 121.0(2) . . ?
C121 C120 H120 119.5 . . ?
C120 C121 C123 121.2(2) . . ?
C122 C121 C120 117.8(2) . . ?
C122 C121 C123 121.0(2) . . ?
C117 C122 H122 119.0 . . ?
C121 C122 C117 122.0(2) . . ?
C121 C122 H122 119.0 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
O104 C124 H12D 109.5 . . ?
O104 C124 H12E 109.5 . . ?
O104 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
N103 C125 H12G 108.7 . . ?
N103 C125 H12H 108.7 . . ?
N103 C125 C126 114.40(17) . . ?
H12G C125 H12H 107.6 . . ?
C126 C125 H12G 108.7 . . ?
C126 C125 H12H 108.7 . . ?
C127 C126 C125 120.09(19) . . ?
C127 C126 C131 120.0(2) . . ?
C131 C126 C125 119.81(19) . . ?
O105 C127 C126 123.03(19) . . ?
O105 C127 C128 118.75(19) . . ?
C126 C127 C128 118.19(19) . . ?
O106 C128 C127 114.08(18) . . ?
O106 C128 C129 125.3(2) . . ?
C129 C128 C127 120.6(2) . . ?
C128 C129 H129 119.5 . . ?
C128 C129 C130 120.9(2) . . ?
C130 C129 H129 119.5 . . ?
C129 C130 C132 120.2(2) . . ?
C131 C130 C129 118.2(2) . . ?
C131 C130 C132 121.5(2) . . ?
C126 C131 H131 119.1 . . ?
C130 C131 C126 121.7(2) . . ?
C130 C131 H131 119.1 . . ?
C130 C132 H13A 109.5 . . ?
C130 C132 H13B 109.5 . . ?
C130 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
O106 C133 H13D 109.5 . . ?
O106 C133 H13E 109.5 . . ?
O106 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
Cl Cl O51 85.4(3) 2_655 . ?
Cl Cl O51 66.3(3) 2_655 2_655 ?
Cl Cl O52 7.9(3) 2_655 2_655 ?
Cl Cl O52 168.1(5) 2_655 . ?
Cl Cl O53 76.1(4) 2_655 . ?
Cl Cl O53 74.7(4) 2_655 2_655 ?
O51 Cl O51 110.6(3) . 2_655 ?
O51 Cl O52 105.9(3) . . ?
O51 Cl O52 73.8(2) 2_655 2_655 ?
O51 Cl O52 79.9(2) . 2_655 ?
O51 Cl O53 104.4(3) . . ?
O51 Cl O53 134.7(4) . 2_655 ?
O52 Cl O51 105.2(3) . 2_655 ?
O52 Cl O52 174.0(3) . 2_655 ?
O52 Cl O53 99.2(5) . 2_655 ?
O53 Cl O51 125.0(4) . 2_655 ?
O53 Cl O51 98.0(4) 2_655 2_655 ?
O53 Cl O52 75.2(4) 2_655 2_655 ?
O53 Cl O52 104.3(4) . . ?
O53 Cl O52 72.2(5) . 2_655 ?
O53 Cl O53 31.8(5) . 2_655 ?
Cl O51 Cl 28.31(13) . 2_655 ?
Cl O52 Cl 3.99(16) . 2_655 ?
Cl O53 Cl 29.29(15) . 2_655 ?
O53 O53 Cl 74.8(4) 2_655 . ?
O53 O53 Cl 73.5(5) 2_655 2_655 ?
C71 O71 H71 109.5 . . ?
O71 C71 H71A 109.5 . . ?
O71 C71 H71B 109.5 . . ?
O71 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O71 H71 O51 0.84 1.99 2.803(4) 164.2 5_666
O107 H107 O104 0.84(3) 1.89(3) 2.559(5) 135(3) 2_655

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb O101 C109 C108 112.2(2) . . . . ?
Tb O101 C109 C110 -71.4(3) . . . . ?
Tb O103 C118 C117 105.0(2) . . . . ?
Tb O103 C118 C119 -75.9(3) . . . . ?
Tb O105 C127 C126 104.8(2) . . . . ?
Tb O105 C127 C128 -77.4(3) . . . . ?
Ni1 O101 C109 C108 -40.4(3) . . . . ?
Ni1 O101 C109 C110 136.08(16) . . . . ?
Ni1 O103 C118 C117 -25.7(3) . . . . ?
Ni1 O103 C118 C119 153.39(15) . . . . ?
Ni1 O105 C127 C126 -29.4(3) . . . . ?
Ni1 O105 C127 C128 148.45(16) . . . . ?
Ni1 N101 C101 C102 21.8(2) . . . . ?
Ni1 N101 C106 C105 47.34(19) . . . . ?
Ni1 N101 C107 C108 -65.19(19) . . . . ?
Ni1 N102 C102 C101 43.79(19) . . . . ?
Ni1 N102 C103 C104 15.7(2) . . . . ?
Ni1 N102 C116 C117 -66.79(19) . . . . ?
Ni1 N103 C104 C103 45.54(18) . . . . ?
Ni1 N103 C105 C106 18.3(2) . . . . ?
Ni1 N103 C125 C126 -67.26(19) . . . . ?
O101 C109 C110 O102 0.9(3) . . . . ?
O101 C109 C110 C111 -178.4(2) . . . . ?
O102 C110 C111 C112 -177.2(2) . . . . ?
O103 C118 C119 O104 -5.9(3) . . . . ?
O103 C118 C119 C120 174.0(2) . . . . ?
O104 C119 C120 C121 -177.1(2) . . . . ?
O105 C127 C128 O106 -3.9(3) . . . . ?
O105 C127 C128 C129 175.2(2) . . . . ?
O106 C128 C129 C130 -178.7(2) . . . . ?
N101 C101 C102 N102 -44.3(2) . . . . ?
N101 C107 C108 C109 63.1(3) . . . . ?
N101 C107 C108 C113 -116.5(2) . . . . ?
N102 C103 C104 N103 -43.0(2) . . . . ?
N102 C116 C117 C118 55.9(3) . . . . ?
N102 C116 C117 C122 -130.8(2) . . . . ?
N103 C105 C106 N101 -46.1(2) . . . . ?
N103 C125 C126 C127 53.7(3) . . . . ?
N103 C125 C126 C131 -130.5(2) . . . . ?
C101 N101 C106 C105 -70.3(2) . . . . ?
C101 N101 C107 C108 56.5(2) . . . . ?
C102 N102 C103 C104 132.09(18) . . . . ?
C102 N102 C116 C117 177.32(17) . . . . ?
C103 N102 C102 C101 -73.0(2) . . . . ?
C103 N102 C116 C117 53.4(2) . . . . ?
C104 N103 C105 C106 130.70(19) . . . . ?
C104 N103 C125 C126 -179.22(17) . . . . ?
C105 N103 C104 C103 -70.4(2) . . . . ?
C105 N103 C125 C126 54.3(2) . . . . ?
C106 N101 C101 C102 134.79(19) . . . . ?
C106 N101 C107 C108 -177.35(18) . . . . ?
C107 N101 C101 C102 -99.2(2) . . . . ?
C107 N101 C106 C105 163.50(18) . . . . ?
C107 C108 C109 O101 -2.9(3) . . . . ?
C107 C108 C109 C110 -179.34(19) . . . . ?
C107 C108 C113 C112 -179.3(2) . . . . ?
C108 C109 C110 O102 177.48(18) . . . . ?
C108 C109 C110 C111 -1.8(3) . . . . ?
C109 C108 C113 C112 1.0(3) . . . . ?
C109 C110 C111 C112 1.9(3) . . . . ?
C110 C111 C112 C113 -0.6(3) . . . . ?
C110 C111 C112 C114 179.4(2) . . . . ?
C111 C112 C113 C108 -0.9(3) . . . . ?
C113 C108 C109 O101 176.79(19) . . . . ?
C113 C108 C109 C110 0.3(3) . . . . ?
C114 C112 C113 C108 179.1(2) . . . . ?
C115 O102 C110 C109 -177.27(19) . . . . ?
C115 O102 C110 C111 1.9(3) . . . . ?
C116 N102 C102 C101 161.29(17) . . . . ?
C116 N102 C103 C104 -105.4(2) . . . . ?
C116 C117 C118 O103 -2.9(3) . . . . ?
C116 C117 C118 C119 177.97(19) . . . . ?
C116 C117 C122 C121 -172.5(2) . . . . ?
C117 C118 C119 O104 173.31(19) . . . . ?
C117 C118 C119 C120 -6.8(3) . . . . ?
C118 C117 C122 C121 0.8(3) . . . . ?
C118 C119 C120 C121 3.0(3) . . . . ?
C119 C120 C121 C122 2.9(3) . . . . ?
C119 C120 C121 C123 -174.1(2) . . . . ?
C120 C121 C122 C117 -4.8(3) . . . . ?
C122 C117 C118 O103 -175.95(19) . . . . ?
C122 C117 C118 C119 4.9(3) . . . . ?
C123 C121 C122 C117 172.2(2) . . . . ?
C124 O104 C119 C118 165.9(2) . . . . ?
C124 O104 C119 C120 -14.0(3) . . . . ?
C125 N103 C104 C103 163.07(17) . . . . ?
C125 N103 C105 C106 -104.8(2) . . . . ?
C125 C126 C127 O105 -0.1(3) . . . . ?
C125 C126 C127 C128 -177.97(19) . . . . ?
C125 C126 C131 C130 -176.9(2) . . . . ?
C126 C127 C128 O106 174.04(19) . . . . ?
C126 C127 C128 C129 -6.8(3) . . . . ?
C127 C126 C131 C130 -1.1(3) . . . . ?
C127 C128 C129 C130 2.3(3) . . . . ?
C128 C129 C130 C131 3.0(3) . . . . ?
C128 C129 C130 C132 -173.9(2) . . . . ?
C129 C130 C131 C126 -3.6(3) . . . . ?
C131 C126 C127 O105 -175.9(2) . . . . ?
C131 C126 C127 C128 6.2(3) . . . . ?
C132 C130 C131 C126 173.3(2) . . . . ?
C133 O106 C128 C127 178.90(19) . . . . ?
C133 O106 C128 C129 -0.2(3) . . . . ?
Cl Cl O53 O53 -83.3(14) 2_655 . . 2_655 ?
O51 Cl O51 Cl -62.6(2) 2_655 . . 2_655 ?
O51 Cl O52 Cl 43.0(13) 2_655 . . 2_655 ?
O51 Cl O52 Cl 160.2(15) . . . 2_655 ?
O51 Cl O53 Cl -81.4(4) . . . 2_655 ?
O51 Cl O53 Cl 47.3(4) 2_655 . . 2_655 ?
O51 Cl O53 O53 -164.7(13) . . . 2_655 ?
O51 Cl O53 O53 -36.1(16) 2_655 . . 2_655 ?
O52 Cl O51 Cl -176.0(4) . . . 2_655 ?
O52 Cl O51 Cl 5.8(2) 2_655 . . 2_655 ?
O52 Cl O53 Cl -7.2(3) 2_655 . . 2_655 ?
O52 Cl O53 Cl 167.8(5) . . . 2_655 ?
O52 Cl O53 O53 -90.5(14) 2_655 . . 2_655 ?
O52 Cl O53 O53 84.4(15) . . . 2_655 ?
O53 Cl O51 Cl 63.0(6) 2_655 . . 2_655 ?
O53 Cl O51 Cl 74.3(5) . . . 2_655 ?
O53 Cl O52 Cl -90.0(14) . . . 2_655 ?
O53 Cl O52 Cl -57.9(13) 2_655 . . 2_655 ?
O53 Cl O53 Cl 83.3(14) 2_655 . . 2_655 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
21 5 -22 0.0404 20.9748 4.9824 -21.9841 0.9404 0.0628 0.2767
-10 0 -20 0.0625 -10.0027 -0.0017 -19.9706 0.3748 0.7715 -0.4643
-20 13 20 0.0619 -19.9718 13.0033 19.9796 -0.9250 0.3240 0.2780
25 -3 -18 0.0518 24.9718 -3.0121 -17.9880 0.9244 -0.3092 0.1594
14 20 7 0.0481 13.9985 19.9817 6.9777 -0.0150 -0.1555 0.9937
-18 7 -13 0.0894 -17.9914 6.9980 -12.9781 0.0265 0.9624 -0.3103
-4 26 -6 0.0897 -3.9932 25.9805 -6.0000 0.0146 0.7866 0.6523
-26 -10 11 0.0612 -25.9780 -9.9798 11.0018 -0.7103 0.2463 -0.6782
8 -23 8 0.0734 7.9920 -22.9836 7.9946 -0.0104 -0.8860 -0.4530
18 11 11 0.0369 17.9952 10.9880 10.9741 -0.0280 -0.5478 0.8452
-18 -11 -10 0.0772 -17.9947 -10.9878 -9.9754 0.0007 0.5231 -0.8319
3 -18 -20 0.0606 2.9830 -17.9931 -19.9701 0.6517 0.0460 -0.7694
-3 18 20 0.0606 -2.9830 17.9931 19.9701 -0.6517 -0.0460 0.7694
-21 -5 22 0.0404 -20.9748 -4.9824 21.9841 -0.9404 -0.0628 -0.2767

_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            19.7104(2)
_cell_oxdiff_length_b            18.97849(18)
_cell_oxdiff_length_c            19.1597(2)
_cell_oxdiff_angle_alpha         89.9913(9)
_cell_oxdiff_angle_beta          109.0537(11)
_cell_oxdiff_angle_gamma         90.0292(9)
_cell_oxdiff_volume              6774.48(13)
_cell_oxdiff_measurement_reflns_used 46251
_diffrn_measurement_specimen_support 'polyimid foil'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co_mg54
_database_code_depnum_ccdc_archive 'CCDC 1458681'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_audit_creation_date             2015-12-15

_audit_block_code                co_mg54
_audit_block_refno               2130
_audit_block_usercomment         MG379


_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C66 H84 Dy N6 Ni2 O12, C H4 O, Cl O4'
_chemical_formula_sum            'C67 H88 Cl Dy N6 Ni2 O17'
_chemical_formula_weight         1564.80
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      100(1)
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_number      14

_chemical_absolute_configuration .

_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.600(6)
_cell_length_b                   25.289(10)
_cell_length_c                   18.680(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.199(11)
_cell_angle_gamma                90
_cell_volume                     6808(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7751
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.14
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.780
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    1.746
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6992

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3228
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            174087
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.497
_diffrn_reflns_theta_min         2.089
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20699
_reflns_number_total             23456
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        
'SAINT V8.34A (Bruker AXS, 1997-2013),SADABS-2014_2 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         23456
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+8.4597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0736
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl-O21 \\sim Cl-O22 \\sim Cl-O23 \\sim Cl-O24
 with sigma of 0.005
 O21-O22 \\sim O21-O23 \\sim O21-O24 \\sim O22-O23 \\sim O22-O24 \\sim O23-O24
 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C16(H16A,H16B), C25(H25A,H25B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
  C49(H49A,H49B), C58(H58A,H58B)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C20(H20), C22(H22), C29(H29), C31(H31), C44(H44),
 C46(H46), C53(H53), C55(H55), C62(H62), C64(H64)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C81(H81A,H81B,H81C)
3.d Idealised tetrahedral OH refined as rotating group:
 O81(H81)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Dy Dy 0.92454(2) 0.33362(2) 0.26032(2) 0.01264(2) Uani 1 1 d . . . . .
Ni1 Ni 0.90898(2) 0.31686(2) 0.41731(2) 0.01299(4) Uani 1 1 d . . . . .
Ni2 Ni 0.92172(2) 0.34646(2) 0.10037(2) 0.01422(4) Uani 1 1 d . . . . .
O1 O 0.83126(8) 0.36052(5) 0.33831(7) 0.0167(2) Uani 1 1 d . . . . .
O2 O 0.78873(10) 0.45258(5) 0.28151(8) 0.0233(3) Uani 1 1 d . . . . .
O3 O 1.01413(9) 0.34932(5) 0.36933(7) 0.0175(2) Uani 1 1 d . . . . .
O4 O 1.17524(10) 0.34625(7) 0.32533(8) 0.0273(3) Uani 1 1 d . . . . .
O5 O 0.90367(9) 0.26384(5) 0.33153(7) 0.0178(2) Uani 1 1 d . . . . .
O6 O 0.81682(10) 0.19968(5) 0.23178(7) 0.0218(3) Uani 1 1 d . . . . .
O7 O 0.98556(9) 0.39028(5) 0.18677(7) 0.0187(2) Uani 1 1 d . . . . .
O8 O 1.00004(10) 0.47015(6) 0.27614(8) 0.0246(3) Uani 1 1 d . . . . .
O9 O 0.81442(9) 0.34548(5) 0.16174(7) 0.0177(2) Uani 1 1 d . . . . .
O10 O 0.67378(9) 0.29547(6) 0.20434(8) 0.0232(3) Uani 1 1 d . . . . .
O11 O 0.96679(9) 0.28509(5) 0.16970(7) 0.0187(2) Uani 1 1 d . . . . .
O12 O 1.10985(11) 0.23698(6) 0.24282(8) 0.0281(3) Uani 1 1 d . . . . .
N1 N 0.79315(10) 0.29365(6) 0.46097(8) 0.0164(3) Uani 1 1 d . . . . .
N2 N 0.93045(10) 0.37000(6) 0.50327(8) 0.0169(3) Uani 1 1 d . . . . .
N3 N 0.98290(10) 0.26417(6) 0.48821(8) 0.0172(3) Uani 1 1 d . . . . .
N4 N 1.03152(11) 0.35766(6) 0.04352(8) 0.0187(3) Uani 1 1 d . . . . .
N5 N 0.85487(11) 0.40529(6) 0.03399(8) 0.0182(3) Uani 1 1 d . . . . .
N6 N 0.87128(11) 0.29433(6) 0.01780(8) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.78321(13) 0.32836(8) 0.52400(10) 0.0201(3) Uani 1 1 d . . . . .
H1A H 0.8075 0.3097 0.5697 0.024 Uiso 1 1 calc R . . . .
H1B H 0.7167 0.3360 0.5239 0.024 Uiso 1 1 calc R . . . .
C2 C 0.83606(13) 0.38020(8) 0.52029(10) 0.0200(3) Uani 1 1 d . . . . .
H2A H 0.8015 0.4033 0.4825 0.024 Uiso 1 1 calc R . . . .
H2B H 0.8410 0.3988 0.5674 0.024 Uiso 1 1 calc R . . . .
C3 C 0.99170(13) 0.34454(8) 0.56561(9) 0.0211(3) Uani 1 1 d . . . . .
H3A H 0.9535 0.3317 0.6013 0.025 Uiso 1 1 calc R . . . .
H3B H 1.0362 0.3709 0.5900 0.025 Uiso 1 1 calc R . . . .
C4 C 1.04494(13) 0.29825(8) 0.53950(9) 0.0201(3) Uani 1 1 d . . . . .
H4A H 1.0956 0.3120 0.5152 0.024 Uiso 1 1 calc R . . . .
H4B H 1.0733 0.2769 0.5817 0.024 Uiso 1 1 calc R . . . .
C5 C 0.91536(13) 0.23421(8) 0.52510(10) 0.0218(3) Uani 1 1 d . . . . .
H5A H 0.9168 0.2484 0.5747 0.026 Uiso 1 1 calc R . . . .
H5B H 0.9340 0.1966 0.5294 0.026 Uiso 1 1 calc R . . . .
C6 C 0.81627(13) 0.23830(7) 0.48310(10) 0.0204(3) Uani 1 1 d . . . . .
H6A H 0.8104 0.2156 0.4395 0.024 Uiso 1 1 calc R . . . .
H6B H 0.7718 0.2254 0.5140 0.024 Uiso 1 1 calc R . . . .
C7 C 0.70865(12) 0.29485(7) 0.40428(10) 0.0186(3) Uani 1 1 d . . . . .
H7A H 0.6559 0.2800 0.4250 0.022 Uiso 1 1 calc R . . . .
H7B H 0.7191 0.2718 0.3635 0.022 Uiso 1 1 calc R . . . .
C8 C 0.68277(12) 0.34941(7) 0.37514(9) 0.0167(3) Uani 1 1 d . . . . .
C9 C 0.74601(11) 0.37800(7) 0.34130(9) 0.0155(3) Uani 1 1 d . . . . .
C10 C 0.72003(12) 0.42790(7) 0.31111(9) 0.0178(3) Uani 1 1 d . . . . .
C11 C 0.63209(13) 0.44787(7) 0.31273(10) 0.0210(3) Uani 1 1 d . . . . .
H11 H 0.6147 0.4811 0.2909 0.025 Uiso 1 1 calc R . . . .
C12 C 0.56876(13) 0.41947(8) 0.34630(11) 0.0234(4) Uani 1 1 d . . . . .
C13 C 0.59473(12) 0.37083(8) 0.37751(10) 0.0212(3) Uani 1 1 d . . . . .
H13 H 0.5520 0.3517 0.4009 0.025 Uiso 1 1 calc R . . . .
C14 C 0.47311(15) 0.44205(10) 0.34764(16) 0.0386(5) Uani 1 1 d . . . . .
H14A H 0.4758 0.4807 0.3454 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.4515 0.4313 0.3925 0.058 Uiso 1 1 calc GR . . . .
H14C H 0.4301 0.4288 0.3058 0.058 Uiso 1 1 calc GR . . . .
C15 C 0.76865(16) 0.50300(8) 0.24946(13) 0.0298(4) Uani 1 1 d . . . . .
H15A H 0.7161 0.5000 0.2098 0.045 Uiso 1 1 calc GR . . . .
H15B H 0.8231 0.5161 0.2303 0.045 Uiso 1 1 calc GR . . . .
H15C H 0.7529 0.5277 0.2861 0.045 Uiso 1 1 calc GR . . . .
C16 C 0.97142(13) 0.41980(7) 0.47971(10) 0.0192(3) Uani 1 1 d . . . . .
H16A H 0.9736 0.4464 0.5189 0.023 Uiso 1 1 calc R . . . .
H16B H 0.9303 0.4338 0.4366 0.023 Uiso 1 1 calc R . . . .
C17 C 1.06731(12) 0.41317(7) 0.46151(9) 0.0183(3) Uani 1 1 d . . . . .
C18 C 1.08116(12) 0.37999(7) 0.40417(9) 0.0168(3) Uani 1 1 d . . . . .
C19 C 1.16997(13) 0.37867(8) 0.38314(10) 0.0206(3) Uani 1 1 d . . . . .
C20 C 1.24217(14) 0.40844(8) 0.41975(11) 0.0246(4) Uani 1 1 d . . . . .
H20 H 1.3012 0.4074 0.4045 0.030 Uiso 1 1 calc R . . . .
C21 C 1.22932(14) 0.44020(8) 0.47918(11) 0.0238(4) Uani 1 1 d . . . . .
C22 C 1.14181(13) 0.44224(7) 0.49875(10) 0.0209(3) Uani 1 1 d . . . . .
H22 H 1.1320 0.4639 0.5384 0.025 Uiso 1 1 calc R . . . .
C23 C 1.30947(15) 0.47080(10) 0.52042(13) 0.0327(5) Uani 1 1 d . . . . .
H23A H 1.3452 0.4478 0.5568 0.049 Uiso 1 1 calc GR . . . .
H23B H 1.2857 0.5011 0.5446 0.049 Uiso 1 1 calc GR . . . .
H23C H 1.3496 0.4834 0.4867 0.049 Uiso 1 1 calc GR . . . .
C24 C 1.25735(15) 0.34914(11) 0.29379(13) 0.0347(5) Uani 1 1 d . . . . .
H24A H 1.2517 0.3256 0.2517 0.052 Uiso 1 1 calc GR . . . .
H24B H 1.3106 0.3383 0.3296 0.052 Uiso 1 1 calc GR . . . .
H24C H 1.2665 0.3855 0.2784 0.052 Uiso 1 1 calc GR . . . .
C25 C 1.04093(12) 0.22865(7) 0.45032(10) 0.0202(3) Uani 1 1 d . . . . .
H25A H 1.0806 0.2070 0.4871 0.024 Uiso 1 1 calc R . . . .
H25B H 1.0825 0.2507 0.4257 0.024 Uiso 1 1 calc R . . . .
C26 C 0.98758(12) 0.19216(7) 0.39520(10) 0.0184(3) Uani 1 1 d . . . . .
C27 C 0.92430(12) 0.21234(7) 0.33763(9) 0.0168(3) Uani 1 1 d . . . . .
C28 C 0.87956(12) 0.17672(7) 0.28475(9) 0.0173(3) Uani 1 1 d . . . . .
C29 C 0.90068(13) 0.12324(7) 0.28898(10) 0.0198(3) Uani 1 1 d . . . . .
H29 H 0.8720 0.1000 0.2521 0.024 Uiso 1 1 calc R . . . .
C30 C 0.96382(13) 0.10313(7) 0.34700(11) 0.0214(3) Uani 1 1 d . . . . .
C31 C 1.00572(12) 0.13770(7) 0.39945(11) 0.0208(3) Uani 1 1 d . . . . .
H31 H 1.0478 0.1243 0.4394 0.025 Uiso 1 1 calc R . . . .
C32 C 0.98279(15) 0.04464(8) 0.35272(14) 0.0299(4) Uani 1 1 d . . . . .
H32A H 0.9267 0.0261 0.3616 0.045 Uiso 1 1 calc GR . . . .
H32B H 1.0333 0.0379 0.3929 0.045 Uiso 1 1 calc GR . . . .
H32C H 1.0007 0.0319 0.3074 0.045 Uiso 1 1 calc GR . . . .
C33 C 0.76261(16) 0.16525(8) 0.18207(11) 0.0269(4) Uani 1 1 d . . . . .
H33A H 0.7185 0.1860 0.1483 0.040 Uiso 1 1 calc GR . . . .
H33B H 0.7286 0.1406 0.2087 0.040 Uiso 1 1 calc GR . . . .
H33C H 0.8033 0.1453 0.1549 0.040 Uiso 1 1 calc GR . . . .
C34 C 1.00858(14) 0.40325(8) -0.00715(10) 0.0227(4) Uani 1 1 d . . . . .
H34A H 0.9880 0.3897 -0.0568 0.027 Uiso 1 1 calc R . . . .
H34B H 1.0650 0.4249 -0.0077 0.027 Uiso 1 1 calc R . . . .
C35 C 0.93218(14) 0.43794(8) 0.01528(10) 0.0223(3) Uani 1 1 d . . . . .
H35A H 0.9584 0.4597 0.0577 0.027 Uiso 1 1 calc R . . . .
H35B H 0.9081 0.4622 -0.0250 0.027 Uiso 1 1 calc R . . . .
C36 C 0.80074(14) 0.37912(8) -0.03082(10) 0.0230(4) Uani 1 1 d . . . . .
H36A H 0.8348 0.3825 -0.0724 0.028 Uiso 1 1 calc R . . . .
H36B H 0.7402 0.3972 -0.0438 0.028 Uiso 1 1 calc R . . . .
C37 C 0.78450(14) 0.32062(8) -0.01645(10) 0.0229(4) Uani 1 1 d . . . . .
H37A H 0.7371 0.3173 0.0158 0.027 Uiso 1 1 calc R . . . .
H37B H 0.7605 0.3027 -0.0628 0.027 Uiso 1 1 calc R . . . .
C38 C 0.94040(15) 0.28978(8) -0.03276(10) 0.0236(4) Uani 1 1 d . . . . .
H38A H 0.9204 0.3121 -0.0760 0.028 Uiso 1 1 calc R . . . .
H38B H 0.9430 0.2527 -0.0491 0.028 Uiso 1 1 calc R . . . .
C39 C 1.03648(14) 0.30707(8) 0.00364(10) 0.0223(3) Uani 1 1 d . . . . .
H39A H 1.0639 0.2793 0.0379 0.027 Uiso 1 1 calc R . . . .
H39B H 1.0772 0.3116 -0.0335 0.027 Uiso 1 1 calc R . . . .
C40 C 1.11991(13) 0.36607(8) 0.09421(11) 0.0224(3) Uani 1 1 d . . . . .
H40A H 1.1715 0.3673 0.0657 0.027 Uiso 1 1 calc R . . . .
H40B H 1.1306 0.3353 0.1273 0.027 Uiso 1 1 calc R . . . .
C41 C 1.12273(13) 0.41568(8) 0.13919(10) 0.0204(3) Uani 1 1 d . . . . .
C42 C 1.05716(12) 0.42303(7) 0.18566(9) 0.0180(3) Uani 1 1 d . . . . .
C43 C 1.06683(12) 0.46696(8) 0.23283(10) 0.0201(3) Uani 1 1 d . . . . .
C44 C 1.13957(13) 0.50241(8) 0.23342(11) 0.0236(4) Uani 1 1 d . . . . .
H44 H 1.1456 0.5315 0.2660 0.028 Uiso 1 1 calc R . . . .
C45 C 1.20408(13) 0.49551(8) 0.18616(11) 0.0242(4) Uani 1 1 d . . . . .
C46 C 1.19469(13) 0.45260(8) 0.13978(11) 0.0239(4) Uani 1 1 d . . . . .
H46 H 1.2381 0.4480 0.1074 0.029 Uiso 1 1 calc R . . . .
C47 C 1.28312(15) 0.53445(10) 0.18888(14) 0.0326(5) Uani 1 1 d . . . . .
H47A H 1.2598 0.5704 0.1934 0.049 Uiso 1 1 calc GR . . . .
H47B H 1.3101 0.5317 0.1443 0.049 Uiso 1 1 calc GR . . . .
H47C H 1.3307 0.5265 0.2307 0.049 Uiso 1 1 calc GR . . . .
C48 C 1.01037(17) 0.51104(9) 0.32936(12) 0.0304(4) Uani 1 1 d . . . . .
H48A H 1.0093 0.5455 0.3053 0.046 Uiso 1 1 calc GR . . . .
H48B H 1.0696 0.5066 0.3618 0.046 Uiso 1 1 calc GR . . . .
H48C H 0.9593 0.5091 0.3575 0.046 Uiso 1 1 calc GR . . . .
C49 C 0.79512(13) 0.43843(7) 0.07401(10) 0.0201(3) Uani 1 1 d . . . . .
H49A H 0.7718 0.4690 0.0432 0.024 Uiso 1 1 calc R . . . .
H49B H 0.8336 0.4525 0.1184 0.024 Uiso 1 1 calc R . . . .
C50 C 0.71352(12) 0.40922(7) 0.09528(10) 0.0184(3) Uani 1 1 d . . . . .
C51 C 0.72926(12) 0.36484(7) 0.14042(9) 0.0173(3) Uani 1 1 d . . . . .
C52 C 0.65233(13) 0.33932(7) 0.16247(10) 0.0190(3) Uani 1 1 d . . . . .
C53 C 0.56308(13) 0.35872(8) 0.14091(11) 0.0220(3) Uani 1 1 d . . . . .
H53 H 0.5122 0.3419 0.1575 0.026 Uiso 1 1 calc R . . . .
C54 C 0.54721(13) 0.40276(8) 0.09502(11) 0.0235(4) Uani 1 1 d . . . . .
C55 C 0.62254(13) 0.42727(7) 0.07248(10) 0.0219(3) Uani 1 1 d . . . . .
H55 H 0.6125 0.4569 0.0409 0.026 Uiso 1 1 calc R . . . .
C56 C 0.44911(14) 0.42199(9) 0.07043(15) 0.0337(5) Uani 1 1 d . . . . .
H56A H 0.4112 0.3929 0.0471 0.051 Uiso 1 1 calc GR . . . .
H56B H 0.4497 0.4511 0.0358 0.051 Uiso 1 1 calc GR . . . .
H56C H 0.4228 0.4345 0.1125 0.051 Uiso 1 1 calc GR . . . .
C57 C 0.59956(14) 0.26915(9) 0.23070(11) 0.0255(4) Uani 1 1 d . . . . .
H57A H 0.5531 0.2581 0.1897 0.038 Uiso 1 1 calc GR . . . .
H57B H 0.5709 0.2933 0.2617 0.038 Uiso 1 1 calc GR . . . .
H57C H 0.6236 0.2380 0.2588 0.038 Uiso 1 1 calc GR . . . .
C58 C 0.85036(13) 0.24189(7) 0.04797(10) 0.0215(3) Uani 1 1 d . . . . .
H58A H 0.8190 0.2194 0.0081 0.026 Uiso 1 1 calc R . . . .
H58B H 0.8069 0.2470 0.0830 0.026 Uiso 1 1 calc R . . . .
C59 C 0.93563(13) 0.21368(7) 0.08533(10) 0.0192(3) Uani 1 1 d . . . . .
C60 C 0.98728(13) 0.23728(7) 0.14657(9) 0.0177(3) Uani 1 1 d . . . . .
C61 C 1.06543(14) 0.21031(7) 0.18369(10) 0.0208(3) Uani 1 1 d . . . . .
C62 C 1.09134(15) 0.16171(8) 0.15924(11) 0.0238(4) Uani 1 1 d . . . . .
H62 H 1.1441 0.1440 0.1848 0.029 Uiso 1 1 calc R . . . .
C63 C 1.04065(15) 0.13835(7) 0.09730(11) 0.0241(4) Uani 1 1 d . . . . .
C64 C 0.96336(14) 0.16463(7) 0.06122(11) 0.0226(3) Uani 1 1 d . . . . .
H64 H 0.9285 0.1490 0.0192 0.027 Uiso 1 1 calc R . . . .
C65 C 1.07112(17) 0.08552(8) 0.07097(13) 0.0315(4) Uani 1 1 d . . . . .
H65A H 1.0873 0.0897 0.0224 0.047 Uiso 1 1 calc GR . . . .
H65B H 1.0204 0.0599 0.0692 0.047 Uiso 1 1 calc GR . . . .
H65C H 1.1253 0.0728 0.1043 0.047 Uiso 1 1 calc GR . . . .
C66 C 1.18306(17) 0.21020(10) 0.28752(12) 0.0349(5) Uani 1 1 d . . . . .
H66A H 1.2323 0.2020 0.2593 0.052 Uiso 1 1 calc GR . . . .
H66B H 1.1594 0.1773 0.3055 0.052 Uiso 1 1 calc GR . . . .
H66C H 1.2080 0.2328 0.3287 0.052 Uiso 1 1 calc GR . . . .
O81 O 0.66389(16) 0.15348(9) 0.37535(13) 0.0540(5) Uani 1 1 d . . . . .
H81 H 0.6180 0.1498 0.3424 0.081 Uiso 1 1 calc GR . . . .
C81 C 0.7084(2) 0.10470(13) 0.38953(18) 0.0515(7) Uani 1 1 d . . . . .
H81A H 0.7457 0.1053 0.4380 0.077 Uiso 1 1 calc GR . . . .
H81B H 0.7488 0.0980 0.3534 0.077 Uiso 1 1 calc GR . . . .
H81C H 0.6619 0.0766 0.3871 0.077 Uiso 1 1 calc GR . . . .
Cl Cl 0.42910(4) 0.15806(3) 0.26029(3) 0.04057(14) Uani 1 1 d D . . . .
O21 O 0.36462(15) 0.14304(16) 0.19766(10) 0.0982(13) Uani 1 1 d D . . . .
O22 O 0.39993(17) 0.13212(10) 0.31944(10) 0.0616(7) Uani 1 1 d D . . . .
O23 O 0.51944(12) 0.14128(8) 0.25021(10) 0.0429(4) Uani 1 1 d D . . . .
O24 O 0.4291(2) 0.21257(9) 0.2722(3) 0.139(2) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy Ni1 3.0074(13) . ?
Dy Ni2 2.9990(13) . ?
Dy O1 2.2526(14) . ?
Dy O3 2.2724(14) . ?
Dy O5 2.2596(14) . ?
Dy O7 2.2640(14) . ?
Dy O9 2.2625(14) . ?
Dy O11 2.2551(14) . ?
Ni1 O1 2.0369(13) . ?
Ni1 O3 2.0674(14) . ?
Ni1 O5 2.0812(14) . ?
Ni1 N1 2.0761(16) . ?
Ni1 N2 2.0789(16) . ?
Ni1 N3 2.0585(15) . ?
Ni2 O7 2.0544(14) . ?
Ni2 O9 2.0839(15) . ?
Ni2 O11 2.0605(14) . ?
Ni2 N4 2.0790(17) . ?
Ni2 N5 2.0778(16) . ?
Ni2 N6 2.0727(16) . ?
O1 C9 1.330(2) . ?
O2 C10 1.371(2) . ?
O2 C15 1.419(2) . ?
O3 C18 1.334(2) . ?
O4 C19 1.368(2) . ?
O4 C24 1.420(2) . ?
O5 C27 1.337(2) . ?
O6 C28 1.366(2) . ?
O6 C33 1.418(2) . ?
O7 C42 1.336(2) . ?
O8 C43 1.365(2) . ?
O8 C48 1.426(2) . ?
O9 C51 1.336(2) . ?
O10 C52 1.364(2) . ?
O10 C57 1.425(2) . ?
O11 C60 1.334(2) . ?
O12 C61 1.366(2) . ?
O12 C66 1.419(2) . ?
N1 C1 1.494(2) . ?
N1 C6 1.483(2) . ?
N1 C7 1.492(2) . ?
N2 C2 1.485(2) . ?
N2 C3 1.496(2) . ?
N2 C16 1.491(2) . ?
N3 C4 1.484(2) . ?
N3 C5 1.496(2) . ?
N3 C25 1.489(2) . ?
N4 C34 1.495(2) . ?
N4 C39 1.488(2) . ?
N4 C40 1.489(3) . ?
N5 C35 1.485(3) . ?
N5 C36 1.491(2) . ?
N5 C49 1.494(2) . ?
N6 C37 1.482(2) . ?
N6 C38 1.493(2) . ?
N6 C58 1.492(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.529(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.528(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.535(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.509(3) . ?
C8 C9 1.401(2) . ?
C8 C13 1.402(2) . ?
C9 C10 1.409(2) . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(3) . ?
C12 C13 1.388(3) . ?
C12 C14 1.513(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.502(3) . ?
C17 C18 1.401(2) . ?
C17 C22 1.402(2) . ?
C18 C19 1.414(3) . ?
C19 C20 1.384(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.407(3) . ?
C21 C22 1.385(3) . ?
C21 C23 1.508(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.504(3) . ?
C26 C27 1.397(2) . ?
C26 C31 1.402(3) . ?
C27 C28 1.417(2) . ?
C28 C29 1.386(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(3) . ?
C30 C31 1.381(3) . ?
C30 C32 1.505(3) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.529(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.529(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.522(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.507(3) . ?
C41 C42 1.404(3) . ?
C41 C46 1.404(3) . ?
C42 C43 1.411(3) . ?
C43 C44 1.389(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.401(3) . ?
C45 C46 1.381(3) . ?
C45 C47 1.512(3) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.508(3) . ?
C50 C51 1.401(3) . ?
C50 C55 1.405(2) . ?
C51 C52 1.413(3) . ?
C52 C53 1.390(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.402(3) . ?
C54 C55 1.385(3) . ?
C54 C56 1.513(3) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.506(3) . ?
C59 C60 1.399(2) . ?
C59 C64 1.401(3) . ?
C60 C61 1.412(3) . ?
C61 C62 1.385(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.401(3) . ?
C63 C64 1.388(3) . ?
C63 C65 1.515(3) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O81 H81 0.8400 . ?
O81 C81 1.400(4) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
Cl O21 1.431(2) . ?
Cl O22 1.4083(18) . ?
Cl O23 1.4264(18) . ?
Cl O24 1.396(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni2 Dy Ni1 174.599(7) . . ?
O1 Dy Ni1 42.62(3) . . ?
O1 Dy Ni2 134.28(3) . . ?
O1 Dy O3 71.85(6) . . ?
O1 Dy O5 72.71(5) . . ?
O1 Dy O7 122.58(5) . . ?
O1 Dy O9 93.55(6) . . ?
O1 Dy O11 156.35(5) . . ?
O3 Dy Ni1 43.38(4) . . ?
O3 Dy Ni2 142.01(4) . . ?
O5 Dy Ni1 43.74(3) . . ?
O5 Dy Ni2 133.58(3) . . ?
O5 Dy O3 73.82(5) . . ?
O5 Dy O7 162.68(5) . . ?
O5 Dy O9 115.95(5) . . ?
O7 Dy Ni1 141.20(3) . . ?
O7 Dy Ni2 43.20(3) . . ?
O7 Dy O3 101.96(5) . . ?
O9 Dy Ni1 131.13(4) . . ?
O9 Dy Ni2 43.95(4) . . ?
O9 Dy O3 159.80(5) . . ?
O9 Dy O7 73.72(5) . . ?
O11 Dy Ni1 136.69(4) . . ?
O11 Dy Ni2 43.36(4) . . ?
O11 Dy O3 125.48(5) . . ?
O11 Dy O5 95.49(5) . . ?
O11 Dy O7 72.99(6) . . ?
O11 Dy O9 72.86(5) . . ?
O1 Ni1 Dy 48.49(4) . . ?
O1 Ni1 O3 80.61(6) . . ?
O1 Ni1 O5 81.00(6) . . ?
O1 Ni1 N1 92.49(6) . . ?
O1 Ni1 N2 101.94(6) . . ?
O1 Ni1 N3 172.34(6) . . ?
O3 Ni1 Dy 49.02(4) . . ?
O3 Ni1 O5 82.01(6) . . ?
O3 Ni1 N1 172.10(6) . . ?
O3 Ni1 N2 92.72(6) . . ?
O5 Ni1 Dy 48.65(4) . . ?
N1 Ni1 Dy 128.04(4) . . ?
N1 Ni1 O5 100.83(6) . . ?
N1 Ni1 N2 84.90(6) . . ?
N2 Ni1 Dy 129.53(5) . . ?
N2 Ni1 O5 173.51(6) . . ?
N3 Ni1 Dy 127.23(5) . . ?
N3 Ni1 O3 100.76(6) . . ?
N3 Ni1 O5 91.69(6) . . ?
N3 Ni1 N1 86.59(6) . . ?
N3 Ni1 N2 85.56(7) . . ?
O7 Ni2 Dy 48.97(4) . . ?
O7 Ni2 O9 82.00(6) . . ?
O7 Ni2 O11 81.57(6) . . ?
O7 Ni2 N4 92.16(6) . . ?
O7 Ni2 N5 101.15(7) . . ?
O7 Ni2 N6 172.01(6) . . ?
O9 Ni2 Dy 48.89(4) . . ?
O11 Ni2 Dy 48.72(4) . . ?
O11 Ni2 O9 80.68(6) . . ?
O11 Ni2 N4 103.23(6) . . ?
O11 Ni2 N5 170.66(6) . . ?
O11 Ni2 N6 91.64(6) . . ?
N4 Ni2 Dy 129.40(5) . . ?
N4 Ni2 O9 172.49(6) . . ?
N5 Ni2 Dy 127.04(4) . . ?
N5 Ni2 O9 90.81(6) . . ?
N5 Ni2 N4 85.67(7) . . ?
N6 Ni2 Dy 128.26(5) . . ?
N6 Ni2 O9 101.12(6) . . ?
N6 Ni2 N4 85.28(7) . . ?
N6 Ni2 N5 86.22(7) . . ?
Ni1 O1 Dy 88.88(5) . . ?
C9 O1 Dy 142.55(11) . . ?
C9 O1 Ni1 124.49(11) . . ?
C10 O2 C15 117.65(15) . . ?
Ni1 O3 Dy 87.60(5) . . ?
C18 O3 Dy 144.21(11) . . ?
C18 O3 Ni1 123.86(11) . . ?
C19 O4 C24 117.04(16) . . ?
Ni1 O5 Dy 87.60(6) . . ?
C27 O5 Dy 139.54(11) . . ?
C27 O5 Ni1 125.56(11) . . ?
C28 O6 C33 116.91(15) . . ?
Ni2 O7 Dy 87.83(6) . . ?
C42 O7 Dy 141.84(11) . . ?
C42 O7 Ni2 125.45(11) . . ?
C43 O8 C48 116.75(16) . . ?
Ni2 O9 Dy 87.16(6) . . ?
C51 O9 Dy 142.88(11) . . ?
C51 O9 Ni2 125.25(11) . . ?
C52 O10 C57 117.40(16) . . ?
Ni2 O11 Dy 87.92(6) . . ?
C60 O11 Dy 147.01(11) . . ?
C60 O11 Ni2 123.01(11) . . ?
C61 O12 C66 117.11(17) . . ?
C1 N1 Ni1 109.35(11) . . ?
C6 N1 Ni1 102.30(11) . . ?
C6 N1 C1 112.41(14) . . ?
C6 N1 C7 110.03(14) . . ?
C7 N1 Ni1 110.39(11) . . ?
C7 N1 C1 111.94(14) . . ?
C2 N2 Ni1 104.31(10) . . ?
C2 N2 C3 111.58(14) . . ?
C2 N2 C16 110.26(14) . . ?
C3 N2 Ni1 108.70(12) . . ?
C16 N2 Ni1 109.64(11) . . ?
C16 N2 C3 112.05(14) . . ?
C4 N3 Ni1 104.04(11) . . ?
C4 N3 C5 112.09(14) . . ?
C4 N3 C25 108.80(14) . . ?
C5 N3 Ni1 107.92(11) . . ?
C25 N3 Ni1 111.36(11) . . ?
C25 N3 C5 112.35(15) . . ?
C34 N4 Ni2 108.39(11) . . ?
C39 N4 Ni2 103.99(12) . . ?
C39 N4 C34 111.71(15) . . ?
C39 N4 C40 109.55(15) . . ?
C40 N4 Ni2 110.82(11) . . ?
C40 N4 C34 112.10(15) . . ?
C35 N5 Ni2 103.68(11) . . ?
C35 N5 C36 112.34(15) . . ?
C35 N5 C49 109.43(15) . . ?
C36 N5 Ni2 107.71(12) . . ?
C36 N5 C49 112.29(15) . . ?
C49 N5 Ni2 111.06(11) . . ?
C37 N6 Ni2 102.33(11) . . ?
C37 N6 C38 112.28(15) . . ?
C37 N6 C58 110.44(15) . . ?
C38 N6 Ni2 108.92(12) . . ?
C58 N6 Ni2 110.74(11) . . ?
C58 N6 C38 111.75(15) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.79(14) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N2 C2 C1 110.67(15) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 C4 110.65(14) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N3 C4 C3 111.21(15) . . ?
N3 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 H5A 109.3 . . ?
N3 C5 H5B 109.3 . . ?
N3 C5 C6 111.54(14) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N1 C6 C5 111.10(15) . . ?
N1 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N1 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
N1 C7 C8 113.94(14) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C9 C8 C7 119.32(15) . . ?
C9 C8 C13 119.25(17) . . ?
C13 C8 C7 121.33(16) . . ?
O1 C9 C8 122.41(16) . . ?
O1 C9 C10 118.33(15) . . ?
C8 C9 C10 119.23(16) . . ?
O2 C10 C9 113.68(15) . . ?
O2 C10 C11 125.73(17) . . ?
C11 C10 C9 120.60(17) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.36(18) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C14 119.52(19) . . ?
C13 C12 C11 119.24(17) . . ?
C13 C12 C14 121.23(19) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.29(18) . . ?
C12 C13 H13 119.4 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 108.8 . . ?
N2 C16 H16B 108.8 . . ?
N2 C16 C17 113.90(15) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C18 C17 C16 119.58(15) . . ?
C18 C17 C22 119.89(17) . . ?
C22 C17 C16 120.43(16) . . ?
O3 C18 C17 122.49(16) . . ?
O3 C18 C19 118.99(16) . . ?
C17 C18 C19 118.52(16) . . ?
O4 C19 C18 113.78(16) . . ?
O4 C19 C20 125.56(17) . . ?
C20 C19 C18 120.65(17) . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.88(18) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C23 120.37(19) . . ?
C22 C21 C20 118.34(17) . . ?
C22 C21 C23 121.28(18) . . ?
C17 C22 H22 119.2 . . ?
C21 C22 C17 121.64(17) . . ?
C21 C22 H22 119.2 . . ?
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 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 H25A 108.5 . . ?
N3 C25 H25B 108.5 . . ?
N3 C25 C26 115.08(15) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
C27 C26 C25 120.61(16) . . ?
C27 C26 C31 119.85(17) . . ?
C31 C26 C25 119.43(16) . . ?
O5 C27 C26 122.23(16) . . ?
O5 C27 C28 119.16(15) . . ?
C26 C27 C28 118.60(16) . . ?
O6 C28 C27 114.56(15) . . ?
O6 C28 C29 124.98(16) . . ?
C29 C28 C27 120.46(16) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.73(17) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C32 120.15(18) . . ?
C31 C30 C29 118.74(17) . . ?
C31 C30 C32 121.08(18) . . ?
C26 C31 H31 119.2 . . ?
C30 C31 C26 121.57(17) . . ?
C30 C31 H31 119.2 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 H34A 109.3 . . ?
N4 C34 H34B 109.3 . . ?
N4 C34 C35 111.61(14) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
N5 C35 C34 111.14(16) . . ?
N5 C35 H35A 109.4 . . ?
N5 C35 H35B 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
N5 C36 H36A 109.4 . . ?
N5 C36 H36B 109.4 . . ?
N5 C36 C37 111.34(14) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
N6 C37 C36 111.34(16) . . ?
N6 C37 H37A 109.4 . . ?
N6 C37 H37B 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
N6 C38 H38A 109.4 . . ?
N6 C38 H38B 109.4 . . ?
N6 C38 C39 111.30(15) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
N4 C39 C38 110.83(15) . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
N4 C40 H40A 108.6 . . ?
N4 C40 H40B 108.6 . . ?
N4 C40 C41 114.66(15) . . ?
H40A C40 H40B 107.6 . . ?
C41 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
C42 C41 C40 119.64(16) . . ?
C42 C41 C46 119.37(18) . . ?
C46 C41 C40 120.78(17) . . ?
O7 C42 C41 122.69(17) . . ?
O7 C42 C43 118.60(16) . . ?
C41 C42 C43 118.71(16) . . ?
O8 C43 C42 114.02(16) . . ?
O8 C43 C44 125.10(18) . . ?
C44 C43 C42 120.88(17) . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.33(19) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C47 118.9(2) . . ?
C46 C45 C44 118.93(18) . . ?
C46 C45 C47 122.10(19) . . ?
C41 C46 H46 119.1 . . ?
C45 C46 C41 121.76(18) . . ?
C45 C46 H46 119.1 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O8 C48 H48A 109.5 . . ?
O8 C48 H48B 109.5 . . ?
O8 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C49 H49A 108.8 . . ?
N5 C49 H49B 108.8 . . ?
N5 C49 C50 113.97(15) . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
C51 C50 C49 119.39(15) . . ?
C51 C50 C55 119.94(18) . . ?
C55 C50 C49 120.63(17) . . ?
O9 C51 C50 121.89(16) . . ?
O9 C51 C52 119.41(16) . . ?
C50 C51 C52 118.69(16) . . ?
O10 C52 C51 114.71(16) . . ?
O10 C52 C53 124.86(17) . . ?
C53 C52 C51 120.42(18) . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.87(18) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C56 119.80(19) . . ?
C55 C54 C53 118.66(17) . . ?
C55 C54 C56 121.5(2) . . ?
C50 C55 H55 119.3 . . ?
C54 C55 C50 121.38(18) . . ?
C54 C55 H55 119.3 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O10 C57 H57A 109.5 . . ?
O10 C57 H57B 109.5 . . ?
O10 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N6 C58 H58A 109.0 . . ?
N6 C58 H58B 109.0 . . ?
N6 C58 C59 113.09(16) . . ?
H58A C58 H58B 107.8 . . ?
C59 C58 H58A 109.0 . . ?
C59 C58 H58B 109.0 . . ?
C60 C59 C58 118.32(16) . . ?
C60 C59 C64 119.65(17) . . ?
C64 C59 C58 122.02(17) . . ?
O11 C60 C59 122.14(16) . . ?
O11 C60 C61 118.96(16) . . ?
C59 C60 C61 118.87(16) . . ?
O12 C61 C60 113.59(16) . . ?
O12 C61 C62 125.83(17) . . ?
C62 C61 C60 120.58(18) . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.71(18) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 C65 119.77(19) . . ?
C64 C63 C62 118.71(17) . . ?
C64 C63 C65 121.53(19) . . ?
C59 C64 H64 119.3 . . ?
C63 C64 C59 121.47(18) . . ?
C63 C64 H64 119.3 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O12 C66 H66A 109.5 . . ?
O12 C66 H66B 109.5 . . ?
O12 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C81 O81 H81 109.5 . . ?
O81 C81 H81A 109.5 . . ?
O81 C81 H81B 109.5 . . ?
O81 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O22 Cl O21 106.02(15) . . ?
O22 Cl O23 111.53(15) . . ?
O23 Cl O21 108.33(13) . . ?
O24 Cl O21 112.0(2) . . ?
O24 Cl O22 109.12(18) . . ?
O24 Cl O23 109.76(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy O1 C9 C8 115.46(19) . . . . ?
Dy O1 C9 C10 -66.5(2) . . . . ?
Dy O3 C18 C17 116.7(2) . . . . ?
Dy O3 C18 C19 -64.0(3) . . . . ?
Dy O5 C27 C26 111.11(19) . . . . ?
Dy O5 C27 C28 -70.0(2) . . . . ?
Dy O7 C42 C41 117.53(19) . . . . ?
Dy O7 C42 C43 -62.9(3) . . . . ?
Dy O9 C51 C50 113.2(2) . . . . ?
Dy O9 C51 C52 -68.3(3) . . . . ?
Dy O11 C60 C59 119.0(2) . . . . ?
Dy O11 C60 C61 -63.1(3) . . . . ?
Ni1 O1 C9 C8 -33.6(2) . . . . ?
Ni1 O1 C9 C10 144.38(13) . . . . ?
Ni1 O3 C18 C17 -30.9(2) . . . . ?
Ni1 O3 C18 C19 148.37(14) . . . . ?
Ni1 O5 C27 C26 -28.3(2) . . . . ?
Ni1 O5 C27 C28 150.65(13) . . . . ?
Ni1 N1 C1 C2 20.41(17) . . . . ?
Ni1 N1 C6 C5 47.39(16) . . . . ?
Ni1 N1 C7 C8 -64.50(16) . . . . ?
Ni1 N2 C2 C1 46.71(15) . . . . ?
Ni1 N2 C3 C4 19.89(17) . . . . ?
Ni1 N2 C16 C17 -65.85(16) . . . . ?
Ni1 N3 C4 C3 46.77(16) . . . . ?
Ni1 N3 C5 C6 18.38(18) . . . . ?
Ni1 N3 C25 C26 -64.84(17) . . . . ?
Ni2 O7 C42 C41 -28.6(2) . . . . ?
Ni2 O7 C42 C43 150.95(13) . . . . ?
Ni2 O9 C51 C50 -33.2(2) . . . . ?
Ni2 O9 C51 C52 145.33(13) . . . . ?
Ni2 O11 C60 C59 -38.1(2) . . . . ?
Ni2 O11 C60 C61 139.78(14) . . . . ?
Ni2 N4 C34 C35 19.11(19) . . . . ?
Ni2 N4 C39 C38 46.19(16) . . . . ?
Ni2 N4 C40 C41 -64.55(18) . . . . ?
Ni2 N5 C35 C34 46.29(16) . . . . ?
Ni2 N5 C36 C37 19.33(18) . . . . ?
Ni2 N5 C49 C50 -66.61(17) . . . . ?
Ni2 N6 C37 C36 47.99(16) . . . . ?
Ni2 N6 C38 C39 20.53(18) . . . . ?
Ni2 N6 C58 C59 -65.88(17) . . . . ?
O1 C9 C10 O2 0.1(2) . . . . ?
O1 C9 C10 C11 179.91(16) . . . . ?
O2 C10 C11 C12 -178.28(18) . . . . ?
O3 C18 C19 O4 2.5(3) . . . . ?
O3 C18 C19 C20 -177.59(18) . . . . ?
O4 C19 C20 C21 -179.4(2) . . . . ?
O5 C27 C28 O6 -0.9(2) . . . . ?
O5 C27 C28 C29 178.91(16) . . . . ?
O6 C28 C29 C30 -177.71(17) . . . . ?
O7 C42 C43 O8 1.0(2) . . . . ?
O7 C42 C43 C44 -179.49(17) . . . . ?
O8 C43 C44 C45 -179.59(18) . . . . ?
O9 C51 C52 O10 -0.7(2) . . . . ?
O9 C51 C52 C53 -179.94(16) . . . . ?
O10 C52 C53 C54 -177.05(17) . . . . ?
O11 C60 C61 O12 2.5(3) . . . . ?
O11 C60 C61 C62 -176.99(17) . . . . ?
O12 C61 C62 C63 -179.41(19) . . . . ?
N1 C1 C2 N2 -46.12(19) . . . . ?
N1 C7 C8 C9 60.1(2) . . . . ?
N1 C7 C8 C13 -123.66(18) . . . . ?
N2 C3 C4 N3 -45.9(2) . . . . ?
N2 C16 C17 C18 62.5(2) . . . . ?
N2 C16 C17 C22 -121.13(18) . . . . ?
N3 C5 C6 N1 -46.1(2) . . . . ?
N3 C25 C26 C27 56.8(2) . . . . ?
N3 C25 C26 C31 -126.93(18) . . . . ?
N4 C34 C35 N5 -45.4(2) . . . . ?
N4 C40 C41 C42 59.4(2) . . . . ?
N4 C40 C41 C46 -125.90(19) . . . . ?
N5 C36 C37 N6 -47.2(2) . . . . ?
N5 C49 C50 C51 59.8(2) . . . . ?
N5 C49 C50 C55 -122.57(18) . . . . ?
N6 C38 C39 N4 -46.1(2) . . . . ?
N6 C58 C59 C60 62.6(2) . . . . ?
N6 C58 C59 C64 -118.36(19) . . . . ?
C1 N1 C6 C5 -69.79(19) . . . . ?
C1 N1 C7 C8 57.56(19) . . . . ?
C2 N2 C3 C4 134.38(16) . . . . ?
C2 N2 C16 C17 179.85(14) . . . . ?
C3 N2 C2 C1 -70.47(18) . . . . ?
C3 N2 C16 C17 54.94(19) . . . . ?
C4 N3 C5 C6 132.35(17) . . . . ?
C4 N3 C25 C26 -178.93(15) . . . . ?
C5 N3 C4 C3 -69.57(19) . . . . ?
C5 N3 C25 C26 56.37(19) . . . . ?
C6 N1 C1 C2 133.31(16) . . . . ?
C6 N1 C7 C8 -176.68(15) . . . . ?
C7 N1 C1 C2 -102.24(17) . . . . ?
C7 N1 C6 C5 164.71(15) . . . . ?
C7 C8 C9 O1 -5.0(2) . . . . ?
C7 C8 C9 C10 177.04(15) . . . . ?
C7 C8 C13 C12 -175.56(17) . . . . ?
C8 C9 C10 O2 178.17(15) . . . . ?
C8 C9 C10 C11 -2.0(3) . . . . ?
C9 C8 C13 C12 0.7(3) . . . . ?
C9 C10 C11 C12 1.9(3) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C10 C11 C12 C14 179.8(2) . . . . ?
C11 C12 C13 C8 -0.8(3) . . . . ?
C13 C8 C9 O1 178.68(16) . . . . ?
C13 C8 C9 C10 0.7(2) . . . . ?
C14 C12 C13 C8 178.8(2) . . . . ?
C15 O2 C10 C9 179.69(17) . . . . ?
C15 O2 C10 C11 -0.1(3) . . . . ?
C16 N2 C2 C1 164.35(14) . . . . ?
C16 N2 C3 C4 -101.44(17) . . . . ?
C16 C17 C18 O3 -7.3(3) . . . . ?
C16 C17 C18 C19 173.44(17) . . . . ?
C16 C17 C22 C21 -174.63(18) . . . . ?
C17 C18 C19 O4 -178.15(17) . . . . ?
C17 C18 C19 C20 1.7(3) . . . . ?
C18 C17 C22 C21 1.7(3) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C19 C20 C21 C22 -2.0(3) . . . . ?
C19 C20 C21 C23 177.6(2) . . . . ?
C20 C21 C22 C17 0.8(3) . . . . ?
C22 C17 C18 O3 176.38(17) . . . . ?
C22 C17 C18 C19 -2.9(3) . . . . ?
C23 C21 C22 C17 -178.8(2) . . . . ?
C24 O4 C19 C18 170.29(19) . . . . ?
C24 O4 C19 C20 -9.6(3) . . . . ?
C25 N3 C4 C3 165.57(14) . . . . ?
C25 N3 C5 C6 -104.78(17) . . . . ?
C25 C26 C27 O5 -4.6(3) . . . . ?
C25 C26 C27 C28 176.46(16) . . . . ?
C25 C26 C31 C30 -174.92(18) . . . . ?
C26 C27 C28 O6 178.07(16) . . . . ?
C26 C27 C28 C29 -2.1(3) . . . . ?
C27 C26 C31 C30 1.4(3) . . . . ?
C27 C28 C29 C30 2.5(3) . . . . ?
C28 C29 C30 C31 -0.9(3) . . . . ?
C28 C29 C30 C32 177.18(18) . . . . ?
C29 C30 C31 C26 -1.0(3) . . . . ?
C31 C26 C27 O5 179.15(17) . . . . ?
C31 C26 C27 C28 0.2(3) . . . . ?
C32 C30 C31 C26 -179.10(19) . . . . ?
C33 O6 C28 C27 -173.22(17) . . . . ?
C33 O6 C28 C29 7.0(3) . . . . ?
C34 N4 C39 C38 -70.49(19) . . . . ?
C34 N4 C40 C41 56.7(2) . . . . ?
C35 N5 C36 C37 132.88(17) . . . . ?
C35 N5 C49 C50 179.53(15) . . . . ?
C36 N5 C35 C34 -69.72(19) . . . . ?
C36 N5 C49 C50 54.1(2) . . . . ?
C37 N6 C38 C39 133.13(17) . . . . ?
C37 N6 C58 C59 -178.51(14) . . . . ?
C38 N6 C37 C36 -68.64(19) . . . . ?
C38 N6 C58 C59 55.7(2) . . . . ?
C39 N4 C34 C35 133.10(17) . . . . ?
C39 N4 C40 C41 -178.72(15) . . . . ?
C40 N4 C34 C35 -103.51(19) . . . . ?
C40 N4 C39 C38 164.69(15) . . . . ?
C40 C41 C42 O7 -7.0(3) . . . . ?
C40 C41 C42 C43 173.44(17) . . . . ?
C40 C41 C46 C45 -173.18(18) . . . . ?
C41 C42 C43 O8 -179.41(17) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
C42 C41 C46 C45 1.5(3) . . . . ?
C42 C43 C44 C45 0.9(3) . . . . ?
C43 C44 C45 C46 -0.8(3) . . . . ?
C43 C44 C45 C47 -179.23(18) . . . . ?
C44 C45 C46 C41 -0.4(3) . . . . ?
C46 C41 C42 O7 178.28(17) . . . . ?
C46 C41 C42 C43 -1.3(3) . . . . ?
C47 C45 C46 C41 177.96(19) . . . . ?
C48 O8 C43 C42 174.78(18) . . . . ?
C48 O8 C43 C44 -4.7(3) . . . . ?
C49 N5 C35 C34 164.84(15) . . . . ?
C49 N5 C36 C37 -103.25(18) . . . . ?
C49 C50 C51 O9 -4.2(3) . . . . ?
C49 C50 C51 C52 177.21(16) . . . . ?
C49 C50 C55 C54 -176.14(17) . . . . ?
C50 C51 C52 O10 177.93(15) . . . . ?
C50 C51 C52 C53 -1.4(3) . . . . ?
C51 C50 C55 C54 1.5(3) . . . . ?
C51 C52 C53 C54 2.2(3) . . . . ?
C52 C53 C54 C55 -1.1(3) . . . . ?
C52 C53 C54 C56 178.03(18) . . . . ?
C53 C54 C55 C50 -0.7(3) . . . . ?
C55 C50 C51 O9 178.12(16) . . . . ?
C55 C50 C51 C52 -0.4(3) . . . . ?
C56 C54 C55 C50 -179.83(18) . . . . ?
C57 O10 C52 C51 177.60(15) . . . . ?
C57 O10 C52 C53 -3.2(3) . . . . ?
C58 N6 C37 C36 165.91(15) . . . . ?
C58 N6 C38 C39 -102.13(18) . . . . ?
C58 C59 C60 O11 -4.4(3) . . . . ?
C58 C59 C60 C61 177.67(17) . . . . ?
C58 C59 C64 C63 -178.21(18) . . . . ?
C59 C60 C61 O12 -179.53(17) . . . . ?
C59 C60 C61 C62 1.0(3) . . . . ?
C60 C59 C64 C63 0.8(3) . . . . ?
C60 C61 C62 C63 0.0(3) . . . . ?
C61 C62 C63 C64 -0.6(3) . . . . ?
C61 C62 C63 C65 179.13(19) . . . . ?
C62 C63 C64 C59 0.2(3) . . . . ?
C64 C59 C60 O11 176.53(17) . . . . ?
C64 C59 C60 C61 -1.4(3) . . . . ?
C65 C63 C64 C59 -179.53(19) . . . . ?
C66 O12 C61 C60 173.50(19) . . . . ?
C66 O12 C61 C62 -7.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co_mg82
_database_code_depnum_ccdc_archive 'CCDC 1458682'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_audit_creation_date             
;
'Mon Sep 07 15:41:26 2015'
;

_audit_block_code                co_mg82
_audit_block_refno               2518
_audit_block_usercomment         'MG521, block, light violet'


_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C66 H84 Dy N6 Ni2 O12, Cl O4'
_chemical_formula_sum            'C66 H84 Cl Dy N6 Ni2 O16'
_chemical_formula_weight         1532.76
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'light violet'
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C66 H84 Cl1 Dy1 N6 Ni2 O16'
_chemical_oxdiff_usercomment     'MG521, block, light violet'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .

_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.89637(9)
_cell_length_b                   22.41000(15)
_cell_length_c                   23.03847(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.3859(6)
_cell_angle_gamma                90
_cell_volume                     6646.67(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    67343
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      32.0010
_cell_measurement_theta_min      3.5640
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.717
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            222510
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.827
_diffrn_reflns_theta_min         3.220
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   91.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000   60.0000 188

#__ type_ start__ end____ width___ exp.time_
  2 omega    4.00   36.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   38.0000 -120.0000 64

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   77.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   38.0000  -90.0000 152

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   29.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   38.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega    4.00   39.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
  6 omega   -4.00   21.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   80.0000   86.8579 50

#__ type_ start__ end____ width___ exp.time_
  7 omega   -4.00   21.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   79.0000 -112.8448 50

#__ type_ start__ end____ width___ exp.time_
  8 omega  -40.00   59.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -80.0000   21.0959 198

#__ type_ start__ end____ width___ exp.time_
  9 omega  -43.00   59.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -80.0000 -156.7113 204

#__ type_ start__ end____ width___ exp.time_
 10 omega   18.00   48.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   19.0000 -150.0000 60

#__ type_ start__ end____ width___ exp.time_
 11 omega   -3.00   81.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000  -60.0000 168

#__ type_ start__ end____ width___ exp.time_
 12 omega    6.00   32.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00   68.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
 14 omega  -43.00   59.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -79.0000  -56.2127 204

#__ type_ start__ end____ width___ exp.time_
 15 omega  -43.00   15.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -80.0000  141.8705 116

#__ type_ start__ end____ width___ exp.time_
 16 omega  -43.00   59.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -79.0000   95.1560 204

#__ type_ start__ end____ width___ exp.time_
 17 omega   18.00   60.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -80.0000  141.8705 84

#__ type_ start__ end____ width___ exp.time_
 18 omega   32.00   60.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -80.0000 -102.8920 56

#__ type_ start__ end____ width___ exp.time_
 19 omega  -43.00   -1.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       28.0000  -80.0000 -102.8920 84

#__ type_ start__ end____ width___ exp.time_
 20 omega    6.00   96.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000  -60.0000 180

#__ type_ start__ end____ width___ exp.time_
 21 omega   -5.00   24.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   80.0000   86.8579 58

#__ type_ start__ end____ width___ exp.time_
 22 omega   -4.00   25.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   79.0000 -112.8448 58

#__ type_ start__ end____ width___ exp.time_
 23 omega  -43.00   57.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000  -60.0000 200

#__ type_ start__ end____ width___ exp.time_
 24 omega  -42.00  -12.50   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -57.0000   90.0000 59

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0106737000
_diffrn_orient_matrix_UB_12      -0.0305227000
_diffrn_orient_matrix_UB_13      0.0058569000
_diffrn_orient_matrix_UB_21      -0.0366372000
_diffrn_orient_matrix_UB_22      -0.0083239000
_diffrn_orient_matrix_UB_23      -0.0227404000
_diffrn_orient_matrix_UB_31      0.0397435000
_diffrn_orient_matrix_UB_32      0.0005172000
_diffrn_orient_matrix_UB_33      -0.0200073000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20243
_reflns_number_total             23387
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-14); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         23387
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+4.8793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl-O51 \\sim Cl-O54 \\sim Cl-O53 \\sim Cl-O52
 with sigma of 0.02
 O51-O52 \\sim O51-O53 \\sim O51-O54 \\sim O52-O53 \\sim O52-O54 \\sim O53-O54
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C116(H11G,H11H), C125(H12G,H12H),
 C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C205(H20I,
 H20J), C206(H20K,H20L), C207(H20M,H20N), C216(H21G,H21H), C225(H22G,H22H)
3.b Me refined with riding coordinates:
 C214(H21A,H21B,H21C)
3.c Aromatic/amide H refined with riding coordinates:
 C111(H111), C113(H113), C120(H120), C122(H122), C129(H129), C131(H131),
 C211(H211), C213(H213), C220(H220), C222(H222), C229(H229), C231(H231)
3.d Idealised Me refined as rotating group:
 C114(H11A,H11B,H11C), C115(H11D,H11E,H11F), C123(H12A,H12B,H12C), C124(H12D,
 H12E,H12F), C132(H13A,H13B,H13C), C133(H13D,H13E,H13F), C215(H21D,H21E,H21F),
 C223(H22A,H22B,H22C), C224(H22D,H22E,H22F), C232(H23A,H23B,H23C), C233(H23D,
 H23E,H23F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Dy Dy 0.36863(2) 0.78262(2) 0.70011(2) 0.01479(3) Uani 1 1 d . . . . .
Ni1 Ni 0.37446(2) 0.70358(2) 0.59420(2) 0.01342(5) Uani 1 1 d . . . . .
Ni2 Ni 0.36480(2) 0.85904(2) 0.80871(2) 0.01535(5) Uani 1 1 d . . . . .
O101 O 0.45632(10) 0.78034(6) 0.61779(6) 0.0177(3) Uani 1 1 d . . . . .
O102 O 0.63075(11) 0.82874(7) 0.65975(6) 0.0261(3) Uani 1 1 d . . . . .
O103 O 0.25570(10) 0.75522(6) 0.62574(6) 0.0181(3) Uani 1 1 d . . . . .
O104 O 0.13359(11) 0.84932(7) 0.62150(7) 0.0259(3) Uani 1 1 d . . . . .
O105 O 0.40088(10) 0.68497(6) 0.68125(6) 0.0178(3) Uani 1 1 d . . . . .
O106 O 0.33771(13) 0.63697(7) 0.77600(7) 0.0286(3) Uani 1 1 d . . . . .
O201 O 0.24722(10) 0.81285(7) 0.75998(6) 0.0201(3) Uani 1 1 d . . . . .
O202 O 0.13091(13) 0.71529(8) 0.75904(8) 0.0331(4) Uani 1 1 d . . . . .
O203 O 0.40416(10) 0.87836(6) 0.72477(6) 0.0179(3) Uani 1 1 d . . . . .
O204 O 0.36393(13) 0.92175(7) 0.62061(7) 0.0285(3) Uani 1 1 d . . . . .
O205 O 0.44657(10) 0.78287(6) 0.79152(6) 0.0183(3) Uani 1 1 d . . . . .
O206 O 0.62127(11) 0.73099(7) 0.76800(6) 0.0231(3) Uani 1 1 d . . . . .
N101 N 0.36538(13) 0.72700(7) 0.50681(7) 0.0187(3) Uani 1 1 d . . . . .
N102 N 0.27184(12) 0.63625(7) 0.57062(7) 0.0173(3) Uani 1 1 d . . . . .
N103 N 0.48978(12) 0.64500(7) 0.57117(7) 0.0167(3) Uani 1 1 d . . . . .
N201 N 0.26394(13) 0.92778(8) 0.82702(7) 0.0221(3) Uani 1 1 d . . . . .
N202 N 0.48047(13) 0.91488(7) 0.84387(7) 0.0196(3) Uani 1 1 d . . . . .
N203 N 0.34600(13) 0.83285(8) 0.89410(7) 0.0194(3) Uani 1 1 d . . . . .
C101 C 0.25804(16) 0.70837(9) 0.48791(9) 0.0219(4) Uani 1 1 d . . . . .
H10A H 0.2489 0.7105 0.4450 0.026 Uiso 1 1 calc R . . . .
H10B H 0.2076 0.7360 0.5044 0.026 Uiso 1 1 calc R . . . .
C102 C 0.23671(16) 0.64483(9) 0.50799(9) 0.0220(4) Uani 1 1 d . . . . .
H10C H 0.1614 0.6365 0.5027 0.026 Uiso 1 1 calc R . . . .
H10D H 0.2736 0.6162 0.4837 0.026 Uiso 1 1 calc R . . . .
C103 C 0.33387(15) 0.58062(8) 0.58012(9) 0.0205(4) Uani 1 1 d . . . . .
H10E H 0.2961 0.5468 0.5610 0.025 Uiso 1 1 calc R . . . .
H10F H 0.3418 0.5721 0.6223 0.025 Uiso 1 1 calc R . . . .
C104 C 0.44121(15) 0.58589(9) 0.55597(9) 0.0209(4) Uani 1 1 d . . . . .
H10G H 0.4864 0.5535 0.5721 0.025 Uiso 1 1 calc R . . . .
H10H H 0.4349 0.5813 0.5132 0.025 Uiso 1 1 calc R . . . .
C105 C 0.53385(15) 0.67265(9) 0.51953(8) 0.0208(4) Uani 1 1 d . . . . .
H10I H 0.5780 0.6433 0.5005 0.025 Uiso 1 1 calc R . . . .
H10J H 0.5778 0.7071 0.5318 0.025 Uiso 1 1 calc R . . . .
C106 C 0.44661(16) 0.69337(10) 0.47653(9) 0.0225(4) Uani 1 1 d . . . . .
H10K H 0.4758 0.7193 0.4468 0.027 Uiso 1 1 calc R . . . .
H10L H 0.4145 0.6583 0.4565 0.027 Uiso 1 1 calc R . . . .
C107 C 0.37780(16) 0.79251(9) 0.50025(9) 0.0224(4) Uani 1 1 d . . . . .
H10M H 0.3240 0.8129 0.5219 0.027 Uiso 1 1 calc R . . . .
H10N H 0.3659 0.8031 0.4587 0.027 Uiso 1 1 calc R . . . .
C108 C 0.48331(15) 0.81520(9) 0.52178(9) 0.0205(4) Uani 1 1 d . . . . .
C109 C 0.51358(14) 0.80971(8) 0.58099(8) 0.0171(3) Uani 1 1 d . . . . .
C110 C 0.60864(15) 0.83531(9) 0.60149(9) 0.0202(4) Uani 1 1 d . . . . .
C111 C 0.67246(16) 0.86357(9) 0.56355(10) 0.0249(4) Uani 1 1 d . . . . .
H111 H 0.7358 0.8811 0.5782 0.030 Uiso 1 1 calc R . . . .
C112 C 0.64449(17) 0.86651(9) 0.50412(10) 0.0265(4) Uani 1 1 d . . . . .
C113 C 0.55016(17) 0.84287(10) 0.48396(9) 0.0259(4) Uani 1 1 d . . . . .
H113 H 0.5301 0.8454 0.4437 0.031 Uiso 1 1 calc R . . . .
C114 C 0.7197(2) 0.89290(12) 0.46301(12) 0.0382(6) Uani 1 1 d . . . . .
H11A H 0.7550 0.9273 0.4815 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.6815 0.9058 0.4271 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.7712 0.8627 0.4538 0.057 Uiso 1 1 calc GR . . . .
C115 C 0.71804(19) 0.86120(14) 0.68353(11) 0.0422(7) Uani 1 1 d . . . . .
H11D H 0.7817 0.8447 0.6687 0.063 Uiso 1 1 calc GR . . . .
H11E H 0.7213 0.8580 0.7260 0.063 Uiso 1 1 calc GR . . . .
H11F H 0.7113 0.9032 0.6722 0.063 Uiso 1 1 calc GR . . . .
C116 C 0.18254(14) 0.63522(9) 0.60879(9) 0.0201(4) Uani 1 1 d . . . . .
H11G H 0.2099 0.6320 0.6497 0.024 Uiso 1 1 calc R . . . .
H11H H 0.1406 0.5991 0.5997 0.024 Uiso 1 1 calc R . . . .
C117 C 0.11264(14) 0.68898(9) 0.60312(9) 0.0190(3) Uani 1 1 d . . . . .
C118 C 0.15395(14) 0.74585(9) 0.61400(8) 0.0173(3) Uani 1 1 d . . . . .
C119 C 0.08556(15) 0.79523(9) 0.61156(9) 0.0196(4) Uani 1 1 d . . . . .
C120 C -0.02041(15) 0.78710(10) 0.59980(9) 0.0232(4) Uani 1 1 d . . . . .
H120 H -0.0654 0.8207 0.5989 0.028 Uiso 1 1 calc R . . . .
C121 C -0.06194(15) 0.73015(10) 0.58932(9) 0.0234(4) Uani 1 1 d . . . . .
C122 C 0.00561(15) 0.68177(10) 0.59088(9) 0.0217(4) Uani 1 1 d . . . . .
H122 H -0.0214 0.6429 0.5835 0.026 Uiso 1 1 calc R . . . .
C123 C -0.17776(16) 0.72143(11) 0.57761(11) 0.0309(5) Uani 1 1 d . . . . .
H12A H -0.2140 0.7332 0.6120 0.046 Uiso 1 1 calc GR . . . .
H12B H -0.1921 0.6793 0.5688 0.046 Uiso 1 1 calc GR . . . .
H12C H -0.2021 0.7461 0.5444 0.046 Uiso 1 1 calc GR . . . .
C124 C 0.0690(2) 0.89932(11) 0.62882(12) 0.0372(6) Uani 1 1 d . . . . .
H12D H 0.0275 0.9070 0.5926 0.056 Uiso 1 1 calc GR . . . .
H12E H 0.1120 0.9343 0.6388 0.056 Uiso 1 1 calc GR . . . .
H12F H 0.0227 0.8914 0.6601 0.056 Uiso 1 1 calc GR . . . .
C125 C 0.57225(14) 0.64039(9) 0.61950(8) 0.0188(3) Uani 1 1 d . . . . .
H12G H 0.5982 0.6809 0.6293 0.023 Uiso 1 1 calc R . . . .
H12H H 0.6311 0.6170 0.6057 0.023 Uiso 1 1 calc R . . . .
C126 C 0.53557(14) 0.61160(8) 0.67368(8) 0.0181(3) Uani 1 1 d . . . . .
C127 C 0.45291(14) 0.63701(8) 0.70196(8) 0.0178(3) Uani 1 1 d . . . . .
C128 C 0.42278(15) 0.61042(9) 0.75372(8) 0.0208(4) Uani 1 1 d . . . . .
C129 C 0.47761(17) 0.56260(9) 0.77822(9) 0.0244(4) Uani 1 1 d . . . . .
H129 H 0.4576 0.5462 0.8139 0.029 Uiso 1 1 calc R . . . .
C130 C 0.56207(16) 0.53810(9) 0.75102(10) 0.0246(4) Uani 1 1 d . . . . .
C131 C 0.58839(15) 0.56211(9) 0.69828(9) 0.0230(4) Uani 1 1 d . . . . .
H131 H 0.6433 0.5447 0.6784 0.028 Uiso 1 1 calc R . . . .
C132 C 0.62392(19) 0.48774(11) 0.77971(11) 0.0344(5) Uani 1 1 d . . . . .
H13A H 0.6574 0.5017 0.8165 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.6771 0.4744 0.7540 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.5774 0.4544 0.7873 0.052 Uiso 1 1 calc GR . . . .
C133 C 0.3040(2) 0.61420(12) 0.82887(10) 0.0367(6) Uani 1 1 d . . . . .
H13D H 0.2852 0.5721 0.8239 0.055 Uiso 1 1 calc GR . . . .
H13E H 0.2433 0.6368 0.8401 0.055 Uiso 1 1 calc GR . . . .
H13F H 0.3600 0.6179 0.8593 0.055 Uiso 1 1 calc GR . . . .
C201 C 0.32943(17) 0.98149(9) 0.82139(9) 0.0256(4) Uani 1 1 d . . . . .
H20A H 0.2925 1.0169 0.8355 0.031 Uiso 1 1 calc R . . . .
H20B H 0.3424 0.9880 0.7799 0.031 Uiso 1 1 calc R . . . .
C202 C 0.43320(18) 0.97414(9) 0.85655(9) 0.0254(4) Uani 1 1 d . . . . .
H20C H 0.4812 1.0065 0.8464 0.030 Uiso 1 1 calc R . . . .
H20D H 0.4219 0.9771 0.8986 0.030 Uiso 1 1 calc R . . . .
C203 C 0.51922(16) 0.88333(9) 0.89767(9) 0.0230(4) Uani 1 1 d . . . . .
H20E H 0.5633 0.9108 0.9221 0.028 Uiso 1 1 calc R . . . .
H20F H 0.5626 0.8490 0.8871 0.028 Uiso 1 1 calc R . . . .
C204 C 0.42991(16) 0.86106(10) 0.93248(9) 0.0236(4) Uani 1 1 d . . . . .
H20G H 0.4567 0.8316 0.9616 0.028 Uiso 1 1 calc R . . . .
H20H H 0.4005 0.8950 0.9536 0.028 Uiso 1 1 calc R . . . .
C205 C 0.24190(16) 0.85586(10) 0.90780(9) 0.0244(4) Uani 1 1 d . . . . .
H20I H 0.2342 0.8537 0.9503 0.029 Uiso 1 1 calc R . . . .
H20J H 0.1871 0.8308 0.8883 0.029 Uiso 1 1 calc R . . . .
C206 C 0.22929(17) 0.92032(10) 0.88739(9) 0.0259(4) Uani 1 1 d . . . . .
H20K H 0.1555 0.9322 0.8884 0.031 Uiso 1 1 calc R . . . .
H20L H 0.2708 0.9468 0.9142 0.031 Uiso 1 1 calc R . . . .
C207 C 0.17353(17) 0.92857(10) 0.78333(9) 0.0267(4) Uani 1 1 d . . . . .
H20M H 0.1994 0.9312 0.7438 0.032 Uiso 1 1 calc R . . . .
H20N H 0.1309 0.9645 0.7896 0.032 Uiso 1 1 calc R . . . .
C208 C 0.10666(15) 0.87376(11) 0.78731(9) 0.0255(4) Uani 1 1 d . . . . .
C209 C 0.14813(14) 0.81869(10) 0.77293(8) 0.0226(4) Uani 1 1 d . . . . .
C210 C 0.08459(16) 0.76714(12) 0.77510(9) 0.0282(5) Uani 1 1 d . . . . .
C211 C -0.01581(17) 0.77213(13) 0.79373(10) 0.0360(6) Uani 1 1 d . . . . .
H211 H -0.0578 0.7374 0.7952 0.043 Uiso 1 1 calc R . . . .
C212 C -0.05607(16) 0.82670(14) 0.81016(10) 0.0378(6) Uani 1 1 d . . . . .
C213 C 0.00526(17) 0.87715(13) 0.80663(10) 0.0342(6) Uani 1 1 d . . . . .
H213 H -0.0216 0.9148 0.8175 0.041 Uiso 1 1 calc R . . . .
C214 C -0.16469(18) 0.83086(19) 0.83199(12) 0.0584(10) Uani 1 1 d . . . . .
H21A H -0.1964 0.7911 0.8315 0.088 Uiso 1 1 calc R . . . .
H21B H -0.1607 0.8465 0.8718 0.088 Uiso 1 1 calc R . . . .
H21C H -0.2070 0.8577 0.8067 0.088 Uiso 1 1 calc R . . . .
C215 C 0.0680(2) 0.66321(13) 0.75347(13) 0.0472(7) Uani 1 1 d . . . . .
H21D H 0.0081 0.6711 0.7263 0.071 Uiso 1 1 calc GR . . . .
H21E H 0.0436 0.6524 0.7916 0.071 Uiso 1 1 calc GR . . . .
H21F H 0.1088 0.6303 0.7387 0.071 Uiso 1 1 calc GR . . . .
C216 C 0.56657(15) 0.92106(9) 0.80407(9) 0.0222(4) Uani 1 1 d . . . . .
H21G H 0.5938 0.8808 0.7958 0.027 Uiso 1 1 calc R . . . .
H21H H 0.6235 0.9441 0.8242 0.027 Uiso 1 1 calc R . . . .
C217 C 0.53601(14) 0.95140(9) 0.74723(9) 0.0194(4) Uani 1 1 d . . . . .
C218 C 0.45968(14) 0.92571(8) 0.70950(8) 0.0182(3) Uani 1 1 d . . . . .
C219 C 0.43978(16) 0.95075(9) 0.65407(9) 0.0214(4) Uani 1 1 d . . . . .
C220 C 0.49550(17) 1.00010(9) 0.63663(9) 0.0251(4) Uani 1 1 d . . . . .
H220 H 0.4824 1.0160 0.5987 0.030 Uiso 1 1 calc R . . . .
C221 C 0.57060(16) 1.02654(10) 0.67463(10) 0.0253(4) Uani 1 1 d . . . . .
C222 C 0.58914(16) 1.00227(9) 0.72971(10) 0.0246(4) Uani 1 1 d . . . . .
H222 H 0.6389 1.0205 0.7561 0.030 Uiso 1 1 calc R . . . .
C223 C 0.6325(2) 1.07940(11) 0.65505(12) 0.0369(6) Uani 1 1 d . . . . .
H22A H 0.6804 1.0663 0.6261 0.055 Uiso 1 1 calc GR . . . .
H22B H 0.6721 1.0966 0.6886 0.055 Uiso 1 1 calc GR . . . .
H22C H 0.5850 1.1095 0.6377 0.055 Uiso 1 1 calc GR . . . .
C224 C 0.3450(3) 0.94144(11) 0.56272(11) 0.0451(7) Uani 1 1 d . . . . .
H22D H 0.4082 0.9367 0.5416 0.068 Uiso 1 1 calc GR . . . .
H22E H 0.3247 0.9836 0.5627 0.068 Uiso 1 1 calc GR . . . .
H22F H 0.2889 0.9177 0.5437 0.068 Uiso 1 1 calc GR . . . .
C225 C 0.34608(15) 0.76653(9) 0.89835(9) 0.0214(4) Uani 1 1 d . . . . .
H22G H 0.2917 0.7505 0.8705 0.026 Uiso 1 1 calc R . . . .
H22H H 0.3276 0.7550 0.9379 0.026 Uiso 1 1 calc R . . . .
C226 C 0.44830(15) 0.73816(9) 0.88623(9) 0.0195(4) Uani 1 1 d . . . . .
C227 C 0.49058(14) 0.74706(8) 0.83235(8) 0.0179(3) Uani 1 1 d . . . . .
C228 C 0.58424(15) 0.71760(9) 0.82113(8) 0.0190(3) Uani 1 1 d . . . . .
C229 C 0.63053(15) 0.67852(9) 0.86182(9) 0.0223(4) Uani 1 1 d . . . . .
H229 H 0.6924 0.6581 0.8532 0.027 Uiso 1 1 calc R . . . .
C230 C 0.58714(16) 0.66899(9) 0.91505(9) 0.0233(4) Uani 1 1 d . . . . .
C231 C 0.49784(16) 0.69990(9) 0.92722(9) 0.0229(4) Uani 1 1 d . . . . .
H231 H 0.4697 0.6950 0.9641 0.028 Uiso 1 1 calc R . . . .
C232 C 0.63502(19) 0.62457(11) 0.95824(11) 0.0326(5) Uani 1 1 d . . . . .
H23A H 0.5966 0.5869 0.9551 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.6318 0.6405 0.9977 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.7077 0.6176 0.9499 0.049 Uiso 1 1 calc GR . . . .
C233 C 0.71059(16) 0.69938(11) 0.75171(10) 0.0288(5) Uani 1 1 d . . . . .
H23D H 0.7302 0.7134 0.7136 0.043 Uiso 1 1 calc GR . . . .
H23E H 0.6950 0.6566 0.7497 0.043 Uiso 1 1 calc GR . . . .
H23F H 0.7681 0.7064 0.7806 0.043 Uiso 1 1 calc GR . . . .
Cl Cl 0.22390(4) 0.48011(2) 0.44583(2) 0.02374(9) Uani 1 1 d D . . . .
O51 O 0.17406(19) 0.44511(12) 0.40085(11) 0.0679(7) Uani 1 1 d D . . . .
O52 O 0.30098(19) 0.44624(12) 0.47756(9) 0.0655(7) Uani 1 1 d D . . . .
O53 O 0.27171(19) 0.52949(9) 0.41862(9) 0.0532(6) Uani 1 1 d D . . . .
O54 O 0.15026(13) 0.50234(8) 0.48553(8) 0.0364(4) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy Ni1 3.0196(2) . ?
Dy Ni2 3.0348(2) . ?
Dy O101 2.2652(13) . ?
Dy O103 2.2669(13) . ?
Dy O105 2.2743(13) . ?
Dy O201 2.2513(13) . ?
Dy O203 2.2594(13) . ?
Dy O205 2.2793(13) . ?
Ni1 O101 2.0739(13) . ?
Ni1 O103 2.0844(13) . ?
Ni1 O105 2.0572(13) . ?
Ni1 N101 2.0772(16) . ?
Ni1 N102 2.0587(16) . ?
Ni1 N103 2.0761(15) . ?
Ni2 O201 2.1048(14) . ?
Ni2 O203 2.0740(13) . ?
Ni2 O205 2.0571(13) . ?
Ni2 N201 2.0755(16) . ?
Ni2 N202 2.0747(17) . ?
Ni2 N203 2.0807(16) . ?
O101 C109 1.331(2) . ?
O102 C110 1.364(2) . ?
O102 C115 1.423(3) . ?
O103 C118 1.341(2) . ?
O104 C119 1.374(2) . ?
O104 C124 1.412(3) . ?
O105 C127 1.340(2) . ?
O106 C128 1.374(3) . ?
O106 C133 1.413(3) . ?
O201 C209 1.336(2) . ?
O202 C210 1.367(3) . ?
O202 C215 1.423(3) . ?
O203 C218 1.339(2) . ?
O204 C219 1.373(2) . ?
O204 C224 1.412(3) . ?
O205 C227 1.337(2) . ?
O206 C228 1.373(2) . ?
O206 C233 1.422(2) . ?
N101 C101 1.486(3) . ?
N101 C106 1.496(2) . ?
N101 C107 1.485(2) . ?
N102 C102 1.499(2) . ?
N102 C103 1.490(2) . ?
N102 C116 1.490(2) . ?
N103 C104 1.498(2) . ?
N103 C105 1.484(2) . ?
N103 C125 1.497(2) . ?
N201 C201 1.481(3) . ?
N201 C206 1.495(3) . ?
N201 C207 1.495(3) . ?
N202 C202 1.497(3) . ?
N202 C203 1.487(3) . ?
N202 C216 1.488(3) . ?
N203 C204 1.496(3) . ?
N203 C205 1.489(2) . ?
N203 C225 1.489(3) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.527(3) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.527(3) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.527(3) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C107 C108 1.509(3) . ?
C108 C109 1.402(3) . ?
C108 C113 1.406(3) . ?
C109 C110 1.410(3) . ?
C110 C111 1.388(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.397(3) . ?
C112 C113 1.382(3) . ?
C112 C114 1.515(3) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C116 C117 1.506(3) . ?
C117 C118 1.398(3) . ?
C117 C122 1.402(3) . ?
C118 C119 1.414(3) . ?
C119 C120 1.389(3) . ?
C120 H120 0.9500 . ?
C120 C121 1.399(3) . ?
C121 C122 1.390(3) . ?
C121 C123 1.515(3) . ?
C122 H122 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C125 C126 1.506(3) . ?
C126 C127 1.403(3) . ?
C126 C131 1.404(3) . ?
C127 C128 1.408(3) . ?
C128 C129 1.386(3) . ?
C129 H129 0.9500 . ?
C129 C130 1.400(3) . ?
C130 C131 1.389(3) . ?
C130 C132 1.512(3) . ?
C131 H131 0.9500 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.532(3) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.526(3) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C205 C206 1.525(3) . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C207 C208 1.507(3) . ?
C208 C209 1.393(3) . ?
C208 C213 1.408(3) . ?
C209 C210 1.419(3) . ?
C210 C211 1.392(3) . ?
C211 H211 0.9500 . ?
C211 C212 1.390(4) . ?
C212 C213 1.385(4) . ?
C212 C214 1.519(3) . ?
C213 H213 0.9500 . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 H21D 0.9800 . ?
C215 H21E 0.9800 . ?
C215 H21F 0.9800 . ?
C216 H21G 0.9900 . ?
C216 H21H 0.9900 . ?
C216 C217 1.507(3) . ?
C217 C218 1.398(3) . ?
C217 C222 1.402(3) . ?
C218 C219 1.405(3) . ?
C219 C220 1.391(3) . ?
C220 H220 0.9500 . ?
C220 C221 1.398(3) . ?
C221 C222 1.388(3) . ?
C221 C223 1.512(3) . ?
C222 H222 0.9500 . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?
C224 H22D 0.9800 . ?
C224 H22E 0.9800 . ?
C224 H22F 0.9800 . ?
C225 H22G 0.9900 . ?
C225 H22H 0.9900 . ?
C225 C226 1.505(3) . ?
C226 C227 1.399(3) . ?
C226 C231 1.401(3) . ?
C227 C228 1.414(3) . ?
C228 C229 1.391(3) . ?
C229 H229 0.9500 . ?
C229 C230 1.394(3) . ?
C230 C231 1.387(3) . ?
C230 C232 1.513(3) . ?
C231 H231 0.9500 . ?
C232 H23A 0.9800 . ?
C232 H23B 0.9800 . ?
C232 H23C 0.9800 . ?
C233 H23D 0.9800 . ?
C233 H23E 0.9800 . ?
C233 H23F 0.9800 . ?
Cl O51 1.423(2) . ?
Cl O52 1.4187(19) . ?
Cl O53 1.4294(19) . ?
Cl O54 1.4454(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni1 Dy Ni2 178.353(7) . . ?
O101 Dy Ni1 43.35(3) . . ?
O101 Dy Ni2 137.41(3) . . ?
O101 Dy O103 72.02(5) . . ?
O101 Dy O105 73.29(5) . . ?
O101 Dy O205 123.97(5) . . ?
O103 Dy Ni1 43.61(3) . . ?
O103 Dy Ni2 137.30(3) . . ?
O103 Dy O105 73.24(5) . . ?
O103 Dy O205 158.06(5) . . ?
O105 Dy Ni1 42.92(3) . . ?
O105 Dy Ni2 135.44(3) . . ?
O105 Dy O205 95.92(5) . . ?
O201 Dy Ni1 136.30(4) . . ?
O201 Dy Ni2 43.89(4) . . ?
O201 Dy O101 156.84(5) . . ?
O201 Dy O103 96.06(5) . . ?
O201 Dy O105 123.25(5) . . ?
O201 Dy O203 72.44(5) . . ?
O201 Dy O205 73.61(5) . . ?
O203 Dy Ni1 138.23(3) . . ?
O203 Dy Ni2 43.10(3) . . ?
O203 Dy O101 97.36(5) . . ?
O203 Dy O103 123.98(5) . . ?
O203 Dy O105 157.68(5) . . ?
O203 Dy O205 72.15(5) . . ?
O205 Dy Ni1 135.84(3) . . ?
O205 Dy Ni2 42.66(3) . . ?
O101 Ni1 Dy 48.57(4) . . ?
O101 Ni1 O103 79.70(5) . . ?
O101 Ni1 N101 92.47(6) . . ?
O101 Ni1 N103 103.32(6) . . ?
O103 Ni1 Dy 48.61(4) . . ?
O105 Ni1 Dy 48.83(4) . . ?
O105 Ni1 O101 81.97(5) . . ?
O105 Ni1 O103 81.69(5) . . ?
O105 Ni1 N101 173.13(6) . . ?
O105 Ni1 N102 100.11(6) . . ?
O105 Ni1 N103 92.35(6) . . ?
N101 Ni1 Dy 129.22(5) . . ?
N101 Ni1 O103 101.37(6) . . ?
N102 Ni1 Dy 126.64(5) . . ?
N102 Ni1 O101 170.54(6) . . ?
N102 Ni1 O103 91.42(6) . . ?
N102 Ni1 N101 86.04(6) . . ?
N102 Ni1 N103 85.87(6) . . ?
N103 Ni1 Dy 129.04(4) . . ?
N103 Ni1 O103 172.94(6) . . ?
N103 Ni1 N101 84.97(6) . . ?
O201 Ni2 Dy 47.86(4) . . ?
O203 Ni2 Dy 48.10(4) . . ?
O203 Ni2 O201 79.25(5) . . ?
O203 Ni2 N201 103.03(6) . . ?
O203 Ni2 N202 91.62(6) . . ?
O203 Ni2 N203 171.54(6) . . ?
O205 Ni2 Dy 48.66(4) . . ?
O205 Ni2 O201 81.41(5) . . ?
O205 Ni2 O203 80.63(5) . . ?
O205 Ni2 N201 171.71(7) . . ?
O205 Ni2 N202 102.16(6) . . ?
O205 Ni2 N203 92.17(6) . . ?
N201 Ni2 Dy 128.85(5) . . ?
N201 Ni2 O201 91.89(6) . . ?
N201 Ni2 N203 84.70(7) . . ?
N202 Ni2 Dy 128.01(5) . . ?
N202 Ni2 O201 169.60(6) . . ?
N202 Ni2 N201 85.28(7) . . ?
N202 Ni2 N203 85.54(7) . . ?
N203 Ni2 Dy 128.97(5) . . ?
N203 Ni2 O201 104.19(6) . . ?
Ni1 O101 Dy 88.08(5) . . ?
C109 O101 Dy 147.72(12) . . ?
C109 O101 Ni1 122.42(12) . . ?
C110 O102 C115 116.01(18) . . ?
Ni1 O103 Dy 87.78(5) . . ?
C118 O103 Dy 140.58(12) . . ?
C118 O103 Ni1 124.98(12) . . ?
C119 O104 C124 117.17(17) . . ?
Ni1 O105 Dy 88.25(5) . . ?
C127 O105 Dy 142.87(12) . . ?
C127 O105 Ni1 124.09(12) . . ?
C128 O106 C133 117.34(18) . . ?
Ni2 O201 Dy 88.26(5) . . ?
C209 O201 Dy 151.11(13) . . ?
C209 O201 Ni2 120.08(12) . . ?
C210 O202 C215 117.7(2) . . ?
Ni2 O203 Dy 88.80(5) . . ?
C218 O203 Dy 142.22(12) . . ?
C218 O203 Ni2 125.07(12) . . ?
C219 O204 C224 117.39(18) . . ?
Ni2 O205 Dy 88.68(5) . . ?
C227 O205 Dy 142.58(12) . . ?
C227 O205 Ni2 124.30(12) . . ?
C228 O206 C233 117.15(16) . . ?
C101 N101 Ni1 102.19(12) . . ?
C101 N101 C106 112.80(15) . . ?
C106 N101 Ni1 108.88(12) . . ?
C107 N101 Ni1 110.37(12) . . ?
C107 N101 C101 110.61(15) . . ?
C107 N101 C106 111.58(16) . . ?
C102 N102 Ni1 108.24(12) . . ?
C103 N102 Ni1 104.08(11) . . ?
C103 N102 C102 112.18(15) . . ?
C116 N102 Ni1 111.28(12) . . ?
C116 N102 C102 111.71(15) . . ?
C116 N102 C103 109.11(15) . . ?
C104 N103 Ni1 108.84(11) . . ?
C105 N103 Ni1 104.76(11) . . ?
C105 N103 C104 110.89(15) . . ?
C105 N103 C125 109.65(14) . . ?
C125 N103 Ni1 109.97(11) . . ?
C125 N103 C104 112.44(15) . . ?
C201 N201 Ni2 102.59(12) . . ?
C201 N201 C206 112.07(16) . . ?
C201 N201 C207 110.96(17) . . ?
C206 N201 Ni2 109.36(12) . . ?
C207 N201 Ni2 110.19(12) . . ?
C207 N201 C206 111.33(16) . . ?
C202 N202 Ni2 108.64(12) . . ?
C203 N202 Ni2 103.72(12) . . ?
C203 N202 C202 112.31(16) . . ?
C203 N202 C216 109.37(15) . . ?
C216 N202 Ni2 111.18(12) . . ?
C216 N202 C202 111.40(16) . . ?
C204 N203 Ni2 108.60(12) . . ?
C205 N203 Ni2 105.05(12) . . ?
C205 N203 C204 110.98(16) . . ?
C205 N203 C225 109.19(16) . . ?
C225 N203 Ni2 110.11(12) . . ?
C225 N203 C204 112.65(16) . . ?
N101 C101 H10A 109.5 . . ?
N101 C101 H10B 109.5 . . ?
N101 C101 C102 110.77(16) . . ?
H10A C101 H10B 108.1 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
N102 C102 C101 111.19(15) . . ?
N102 C102 H10C 109.4 . . ?
N102 C102 H10D 109.4 . . ?
C101 C102 H10C 109.4 . . ?
C101 C102 H10D 109.4 . . ?
H10C C102 H10D 108.0 . . ?
N102 C103 H10E 109.2 . . ?
N102 C103 H10F 109.2 . . ?
N102 C103 C104 111.84(16) . . ?
H10E C103 H10F 107.9 . . ?
C104 C103 H10E 109.2 . . ?
C104 C103 H10F 109.2 . . ?
N103 C104 C103 111.04(15) . . ?
N103 C104 H10G 109.4 . . ?
N103 C104 H10H 109.4 . . ?
C103 C104 H10G 109.4 . . ?
C103 C104 H10H 109.4 . . ?
H10G C104 H10H 108.0 . . ?
N103 C105 H10I 109.6 . . ?
N103 C105 H10J 109.6 . . ?
N103 C105 C106 110.16(16) . . ?
H10I C105 H10J 108.1 . . ?
C106 C105 H10I 109.6 . . ?
C106 C105 H10J 109.6 . . ?
N101 C106 C105 111.11(15) . . ?
N101 C106 H10K 109.4 . . ?
N101 C106 H10L 109.4 . . ?
C105 C106 H10K 109.4 . . ?
C105 C106 H10L 109.4 . . ?
H10K C106 H10L 108.0 . . ?
N101 C107 H10M 108.8 . . ?
N101 C107 H10N 108.8 . . ?
N101 C107 C108 113.60(16) . . ?
H10M C107 H10N 107.7 . . ?
C108 C107 H10M 108.8 . . ?
C108 C107 H10N 108.8 . . ?
C109 C108 C107 118.96(17) . . ?
C109 C108 C113 119.75(19) . . ?
C113 C108 C107 121.28(18) . . ?
O101 C109 C108 122.02(17) . . ?
O101 C109 C110 119.48(17) . . ?
C108 C109 C110 118.49(17) . . ?
O102 C110 C109 114.40(17) . . ?
O102 C110 C111 124.88(19) . . ?
C111 C110 C109 120.72(19) . . ?
C110 C111 H111 119.7 . . ?
C110 C111 C112 120.7(2) . . ?
C112 C111 H111 119.7 . . ?
C111 C112 C114 119.6(2) . . ?
C113 C112 C111 118.86(18) . . ?
C113 C112 C114 121.5(2) . . ?
C108 C113 H113 119.3 . . ?
C112 C113 C108 121.4(2) . . ?
C112 C113 H113 119.3 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O102 C115 H11D 109.5 . . ?
O102 C115 H11E 109.5 . . ?
O102 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
N102 C116 H11G 108.6 . . ?
N102 C116 H11H 108.6 . . ?
N102 C116 C117 114.60(16) . . ?
H11G C116 H11H 107.6 . . ?
C117 C116 H11G 108.6 . . ?
C117 C116 H11H 108.6 . . ?
C118 C117 C116 119.60(16) . . ?
C118 C117 C122 120.08(18) . . ?
C122 C117 C116 120.18(17) . . ?
O103 C118 C117 122.48(17) . . ?
O103 C118 C119 119.09(17) . . ?
C117 C118 C119 118.43(17) . . ?
O104 C119 C118 114.19(17) . . ?
O104 C119 C120 125.21(18) . . ?
C120 C119 C118 120.60(18) . . ?
C119 C120 H120 119.5 . . ?
C119 C120 C121 121.02(19) . . ?
C121 C120 H120 119.5 . . ?
C120 C121 C123 120.78(19) . . ?
C122 C121 C120 118.29(18) . . ?
C122 C121 C123 120.9(2) . . ?
C117 C122 H122 119.2 . . ?
C121 C122 C117 121.57(19) . . ?
C121 C122 H122 119.2 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
O104 C124 H12D 109.5 . . ?
O104 C124 H12E 109.5 . . ?
O104 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
N103 C125 H12G 108.8 . . ?
N103 C125 H12H 108.8 . . ?
N103 C125 C126 113.69(15) . . ?
H12G C125 H12H 107.7 . . ?
C126 C125 H12G 108.8 . . ?
C126 C125 H12H 108.8 . . ?
C127 C126 C125 119.72(17) . . ?
C127 C126 C131 119.82(18) . . ?
C131 C126 C125 120.31(17) . . ?
O105 C127 C126 122.59(17) . . ?
O105 C127 C128 118.92(17) . . ?
C126 C127 C128 118.48(17) . . ?
O106 C128 C127 113.55(17) . . ?
O106 C128 C129 125.61(18) . . ?
C129 C128 C127 120.84(19) . . ?
C128 C129 H129 119.6 . . ?
C128 C129 C130 120.83(19) . . ?
C130 C129 H129 119.6 . . ?
C129 C130 C132 120.1(2) . . ?
C131 C130 C129 118.45(19) . . ?
C131 C130 C132 121.5(2) . . ?
C126 C131 H131 119.3 . . ?
C130 C131 C126 121.4(2) . . ?
C130 C131 H131 119.3 . . ?
C130 C132 H13A 109.5 . . ?
C130 C132 H13B 109.5 . . ?
C130 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
O106 C133 H13D 109.5 . . ?
O106 C133 H13E 109.5 . . ?
O106 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
N201 C201 H20A 109.5 . . ?
N201 C201 H20B 109.5 . . ?
N201 C201 C202 110.57(17) . . ?
H20A C201 H20B 108.1 . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
N202 C202 C201 110.20(16) . . ?
N202 C202 H20C 109.6 . . ?
N202 C202 H20D 109.6 . . ?
C201 C202 H20C 109.6 . . ?
C201 C202 H20D 109.6 . . ?
H20C C202 H20D 108.1 . . ?
N202 C203 H20E 109.3 . . ?
N202 C203 H20F 109.3 . . ?
N202 C203 C204 111.50(16) . . ?
H20E C203 H20F 108.0 . . ?
C204 C203 H20E 109.3 . . ?
C204 C203 H20F 109.3 . . ?
N203 C204 C203 111.69(16) . . ?
N203 C204 H20G 109.3 . . ?
N203 C204 H20H 109.3 . . ?
C203 C204 H20G 109.3 . . ?
C203 C204 H20H 109.3 . . ?
H20G C204 H20H 107.9 . . ?
N203 C205 H20I 109.6 . . ?
N203 C205 H20J 109.6 . . ?
N203 C205 C206 110.10(17) . . ?
H20I C205 H20J 108.2 . . ?
C206 C205 H20I 109.6 . . ?
C206 C205 H20J 109.6 . . ?
N201 C206 C205 111.13(16) . . ?
N201 C206 H20K 109.4 . . ?
N201 C206 H20L 109.4 . . ?
C205 C206 H20K 109.4 . . ?
C205 C206 H20L 109.4 . . ?
H20K C206 H20L 108.0 . . ?
N201 C207 H20M 109.2 . . ?
N201 C207 H20N 109.2 . . ?
N201 C207 C208 112.07(17) . . ?
H20M C207 H20N 107.9 . . ?
C208 C207 H20M 109.2 . . ?
C208 C207 H20N 109.2 . . ?
C209 C208 C207 118.60(18) . . ?
C209 C208 C213 120.0(2) . . ?
C213 C208 C207 121.4(2) . . ?
O201 C209 C208 121.7(2) . . ?
O201 C209 C210 119.4(2) . . ?
C208 C209 C210 118.84(19) . . ?
O202 C210 C209 114.83(18) . . ?
O202 C210 C211 125.5(2) . . ?
C211 C210 C209 119.7(2) . . ?
C210 C211 H211 119.2 . . ?
C212 C211 C210 121.6(2) . . ?
C212 C211 H211 119.2 . . ?
C211 C212 C214 120.7(3) . . ?
C213 C212 C211 118.6(2) . . ?
C213 C212 C214 120.7(3) . . ?
C208 C213 H213 119.4 . . ?
C212 C213 C208 121.2(2) . . ?
C212 C213 H213 119.4 . . ?
C212 C214 H21A 109.5 . . ?
C212 C214 H21B 109.5 . . ?
C212 C214 H21C 109.5 . . ?
H21A C214 H21B 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
O202 C215 H21D 109.5 . . ?
O202 C215 H21E 109.5 . . ?
O202 C215 H21F 109.5 . . ?
H21D C215 H21E 109.5 . . ?
H21D C215 H21F 109.5 . . ?
H21E C215 H21F 109.5 . . ?
N202 C216 H21G 108.7 . . ?
N202 C216 H21H 108.7 . . ?
N202 C216 C217 114.28(16) . . ?
H21G C216 H21H 107.6 . . ?
C217 C216 H21G 108.7 . . ?
C217 C216 H21H 108.7 . . ?
C218 C217 C216 119.53(17) . . ?
C218 C217 C222 119.61(19) . . ?
C222 C217 C216 120.65(18) . . ?
O203 C218 C217 122.07(17) . . ?
O203 C218 C219 118.93(17) . . ?
C217 C218 C219 119.00(18) . . ?
O204 C219 C218 114.03(17) . . ?
O204 C219 C220 125.27(19) . . ?
C220 C219 C218 120.69(19) . . ?
C219 C220 H220 119.8 . . ?
C219 C220 C221 120.43(19) . . ?
C221 C220 H220 119.8 . . ?
C220 C221 C223 120.2(2) . . ?
C222 C221 C220 118.81(19) . . ?
C222 C221 C223 120.9(2) . . ?
C217 C222 H222 119.3 . . ?
C221 C222 C217 121.40(19) . . ?
C221 C222 H222 119.3 . . ?
C221 C223 H22A 109.5 . . ?
C221 C223 H22B 109.5 . . ?
C221 C223 H22C 109.5 . . ?
H22A C223 H22B 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
O204 C224 H22D 109.5 . . ?
O204 C224 H22E 109.5 . . ?
O204 C224 H22F 109.5 . . ?
H22D C224 H22E 109.5 . . ?
H22D C224 H22F 109.5 . . ?
H22E C224 H22F 109.5 . . ?
N203 C225 H22G 108.8 . . ?
N203 C225 H22H 108.8 . . ?
N203 C225 C226 114.00(16) . . ?
H22G C225 H22H 107.6 . . ?
C226 C225 H22G 108.8 . . ?
C226 C225 H22H 108.8 . . ?
C227 C226 C225 119.73(17) . . ?
C227 C226 C231 119.94(18) . . ?
C231 C226 C225 120.20(18) . . ?
O205 C227 C226 122.57(17) . . ?
O205 C227 C228 118.90(17) . . ?
C226 C227 C228 118.53(17) . . ?
O206 C228 C227 114.01(17) . . ?
O206 C228 C229 125.46(17) . . ?
C229 C228 C227 120.52(18) . . ?
C228 C229 H229 119.6 . . ?
C228 C229 C230 120.70(18) . . ?
C230 C229 H229 119.6 . . ?
C229 C230 C232 120.7(2) . . ?
C231 C230 C229 118.85(19) . . ?
C231 C230 C232 120.5(2) . . ?
C226 C231 H231 119.3 . . ?
C230 C231 C226 121.36(19) . . ?
C230 C231 H231 119.3 . . ?
C230 C232 H23A 109.5 . . ?
C230 C232 H23B 109.5 . . ?
C230 C232 H23C 109.5 . . ?
H23A C232 H23B 109.5 . . ?
H23A C232 H23C 109.5 . . ?
H23B C232 H23C 109.5 . . ?
O206 C233 H23D 109.5 . . ?
O206 C233 H23E 109.5 . . ?
O206 C233 H23F 109.5 . . ?
H23D C233 H23E 109.5 . . ?
H23D C233 H23F 109.5 . . ?
H23E C233 H23F 109.5 . . ?
O51 Cl O53 107.18(15) . . ?
O51 Cl O54 111.44(13) . . ?
O52 Cl O51 110.67(16) . . ?
O52 Cl O53 109.45(16) . . ?
O52 Cl O54 108.97(11) . . ?
O53 Cl O54 109.10(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy O101 C109 C108 -122.0(2) . . . . ?
Dy O101 C109 C110 59.1(3) . . . . ?
Dy O103 C118 C117 -110.6(2) . . . . ?
Dy O103 C118 C119 70.4(3) . . . . ?
Dy O105 C127 C126 -113.5(2) . . . . ?
Dy O105 C127 C128 67.4(3) . . . . ?
Dy O201 C209 C208 -126.2(3) . . . . ?
Dy O201 C209 C210 57.1(4) . . . . ?
Dy O203 C218 C217 -119.1(2) . . . . ?
Dy O203 C218 C219 61.6(3) . . . . ?
Dy O205 C227 C226 -115.2(2) . . . . ?
Dy O205 C227 C228 65.7(3) . . . . ?
Ni1 O101 C109 C108 36.6(2) . . . . ?
Ni1 O101 C109 C110 -142.21(14) . . . . ?
Ni1 O103 C118 C117 30.4(2) . . . . ?
Ni1 O103 C118 C119 -148.63(14) . . . . ?
Ni1 O105 C127 C126 32.9(2) . . . . ?
Ni1 O105 C127 C128 -146.19(14) . . . . ?
Ni1 N101 C101 C102 -48.70(17) . . . . ?
Ni1 N101 C106 C105 -21.8(2) . . . . ?
Ni1 N101 C107 C108 64.42(19) . . . . ?
Ni1 N102 C102 C101 -18.22(19) . . . . ?
Ni1 N102 C103 C104 -45.26(17) . . . . ?
Ni1 N102 C116 C117 66.17(18) . . . . ?
Ni1 N103 C104 C103 -18.28(19) . . . . ?
Ni1 N103 C105 C106 -46.41(17) . . . . ?
Ni1 N103 C125 C126 66.51(18) . . . . ?
Ni2 O201 C209 C208 41.5(2) . . . . ?
Ni2 O201 C209 C210 -135.21(16) . . . . ?
Ni2 O203 C218 C217 30.6(2) . . . . ?
Ni2 O203 C218 C219 -148.64(14) . . . . ?
Ni2 O205 C227 C226 32.5(2) . . . . ?
Ni2 O205 C227 C228 -146.57(14) . . . . ?
Ni2 N201 C201 C202 -49.99(17) . . . . ?
Ni2 N201 C206 C205 -21.9(2) . . . . ?
Ni2 N201 C207 C208 65.94(18) . . . . ?
Ni2 N202 C202 C201 -19.6(2) . . . . ?
Ni2 N202 C203 C204 -46.11(18) . . . . ?
Ni2 N202 C216 C217 64.88(18) . . . . ?
Ni2 N203 C204 C203 -17.31(19) . . . . ?
Ni2 N203 C205 C206 -45.85(18) . . . . ?
Ni2 N203 C225 C226 66.03(18) . . . . ?
O101 C109 C110 O102 -2.3(3) . . . . ?
O101 C109 C110 C111 176.72(18) . . . . ?
O102 C110 C111 C112 178.06(19) . . . . ?
O103 C118 C119 O104 0.5(3) . . . . ?
O103 C118 C119 C120 -179.66(18) . . . . ?
O104 C119 C120 C121 178.96(19) . . . . ?
O105 C127 C128 O106 2.4(3) . . . . ?
O105 C127 C128 C129 -176.79(18) . . . . ?
O106 C128 C129 C130 178.54(19) . . . . ?
O201 C209 C210 O202 -4.6(3) . . . . ?
O201 C209 C210 C211 174.1(2) . . . . ?
O202 C210 C211 C212 178.9(2) . . . . ?
O203 C218 C219 O204 -1.1(3) . . . . ?
O203 C218 C219 C220 179.76(18) . . . . ?
O204 C219 C220 C221 179.4(2) . . . . ?
O205 C227 C228 O206 1.4(3) . . . . ?
O205 C227 C228 C229 -177.94(17) . . . . ?
O206 C228 C229 C230 178.83(18) . . . . ?
N101 C101 C102 N102 46.7(2) . . . . ?
N101 C107 C108 C109 -63.8(2) . . . . ?
N101 C107 C108 C113 117.8(2) . . . . ?
N102 C103 C104 N103 43.8(2) . . . . ?
N102 C116 C117 C118 -58.5(2) . . . . ?
N102 C116 C117 C122 125.84(19) . . . . ?
N103 C105 C106 N101 46.8(2) . . . . ?
N103 C125 C126 C127 -59.2(2) . . . . ?
N103 C125 C126 C131 125.46(19) . . . . ?
N201 C201 C202 N202 48.3(2) . . . . ?
N201 C207 C208 C209 -66.4(2) . . . . ?
N201 C207 C208 C213 111.8(2) . . . . ?
N202 C203 C204 N203 43.9(2) . . . . ?
N202 C216 C217 C218 -61.2(2) . . . . ?
N202 C216 C217 C222 124.0(2) . . . . ?
N203 C205 C206 N201 46.3(2) . . . . ?
N203 C225 C226 C227 -59.4(2) . . . . ?
N203 C225 C226 C231 124.6(2) . . . . ?
C101 N101 C106 C105 -134.52(18) . . . . ?
C101 N101 C107 C108 176.78(16) . . . . ?
C102 N102 C103 C104 71.5(2) . . . . ?
C102 N102 C116 C117 -54.9(2) . . . . ?
C103 N102 C102 C101 -132.49(17) . . . . ?
C103 N102 C116 C117 -179.55(16) . . . . ?
C104 N103 C105 C106 70.85(19) . . . . ?
C104 N103 C125 C126 -55.0(2) . . . . ?
C105 N103 C104 C103 -133.02(17) . . . . ?
C105 N103 C125 C126 -178.80(16) . . . . ?
C106 N101 C101 C102 68.0(2) . . . . ?
C106 N101 C107 C108 -56.8(2) . . . . ?
C107 N101 C101 C102 -166.20(16) . . . . ?
C107 N101 C106 C105 100.24(19) . . . . ?
C107 C108 C109 O101 6.2(3) . . . . ?
C107 C108 C109 C110 -174.98(17) . . . . ?
C107 C108 C113 C112 176.53(19) . . . . ?
C108 C109 C110 O102 178.82(17) . . . . ?
C108 C109 C110 C111 -2.1(3) . . . . ?
C109 C108 C113 C112 -1.9(3) . . . . ?
C109 C110 C111 C112 -0.9(3) . . . . ?
C110 C111 C112 C113 2.5(3) . . . . ?
C110 C111 C112 C114 -174.8(2) . . . . ?
C111 C112 C113 C108 -1.1(3) . . . . ?
C113 C108 C109 O101 -175.34(18) . . . . ?
C113 C108 C109 C110 3.5(3) . . . . ?
C114 C112 C113 C108 176.1(2) . . . . ?
C115 O102 C110 C109 -171.2(2) . . . . ?
C115 O102 C110 C111 9.8(3) . . . . ?
C116 N102 C102 C101 104.63(18) . . . . ?
C116 N102 C103 C104 -164.13(16) . . . . ?
C116 C117 C118 O103 4.5(3) . . . . ?
C116 C117 C118 C119 -176.50(18) . . . . ?
C116 C117 C122 C121 175.53(19) . . . . ?
C117 C118 C119 O104 -178.55(17) . . . . ?
C117 C118 C119 C120 1.3(3) . . . . ?
C118 C117 C122 C121 -0.1(3) . . . . ?
C118 C119 C120 C121 -0.9(3) . . . . ?
C119 C120 C121 C122 -0.1(3) . . . . ?
C119 C120 C121 C123 178.9(2) . . . . ?
C120 C121 C122 C117 0.6(3) . . . . ?
C122 C117 C118 O103 -179.80(18) . . . . ?
C122 C117 C118 C119 -0.8(3) . . . . ?
C123 C121 C122 C117 -178.4(2) . . . . ?
C124 O104 C119 C118 -170.29(19) . . . . ?
C124 O104 C119 C120 9.9(3) . . . . ?
C125 N103 C104 C103 103.82(18) . . . . ?
C125 N103 C105 C106 -164.39(16) . . . . ?
C125 C126 C127 O105 3.2(3) . . . . ?
C125 C126 C127 C128 -177.66(17) . . . . ?
C125 C126 C131 C130 174.07(18) . . . . ?
C126 C127 C128 O106 -176.71(17) . . . . ?
C126 C127 C128 C129 4.1(3) . . . . ?
C127 C126 C131 C130 -1.3(3) . . . . ?
C127 C128 C129 C130 -2.3(3) . . . . ?
C128 C129 C130 C131 -1.3(3) . . . . ?
C128 C129 C130 C132 177.27(19) . . . . ?
C129 C130 C131 C126 3.1(3) . . . . ?
C131 C126 C127 O105 178.64(17) . . . . ?
C131 C126 C127 C128 -2.3(3) . . . . ?
C132 C130 C131 C126 -175.43(19) . . . . ?
C133 O106 C128 C127 -178.19(19) . . . . ?
C133 O106 C128 C129 1.0(3) . . . . ?
C201 N201 C206 C205 -134.95(18) . . . . ?
C201 N201 C207 C208 178.87(16) . . . . ?
C202 N202 C203 C204 71.0(2) . . . . ?
C202 N202 C216 C217 -56.4(2) . . . . ?
C203 N202 C202 C201 -133.78(18) . . . . ?
C203 N202 C216 C217 178.81(16) . . . . ?
C204 N203 C205 C206 71.3(2) . . . . ?
C204 N203 C225 C226 -55.3(2) . . . . ?
C205 N203 C204 C203 -132.29(18) . . . . ?
C205 N203 C225 C226 -179.12(16) . . . . ?
C206 N201 C201 C202 67.2(2) . . . . ?
C206 N201 C207 C208 -55.6(2) . . . . ?
C207 N201 C201 C202 -167.66(16) . . . . ?
C207 N201 C206 C205 100.1(2) . . . . ?
C207 C208 C209 O201 5.0(3) . . . . ?
C207 C208 C209 C210 -178.33(19) . . . . ?
C207 C208 C213 C212 179.9(2) . . . . ?
C208 C209 C210 O202 178.59(19) . . . . ?
C208 C209 C210 C211 -2.6(3) . . . . ?
C209 C208 C213 C212 -1.9(3) . . . . ?
C209 C210 C211 C212 0.3(3) . . . . ?
C210 C211 C212 C213 1.3(3) . . . . ?
C210 C211 C212 C214 -178.2(2) . . . . ?
C211 C212 C213 C208 -0.5(3) . . . . ?
C213 C208 C209 O201 -173.30(19) . . . . ?
C213 C208 C209 C210 3.4(3) . . . . ?
C214 C212 C213 C208 179.0(2) . . . . ?
C215 O202 C210 C209 -172.6(2) . . . . ?
C215 O202 C210 C211 8.7(3) . . . . ?
C216 N202 C202 C201 103.14(19) . . . . ?
C216 N202 C203 C204 -164.79(16) . . . . ?
C216 C217 C218 O203 7.5(3) . . . . ?
C216 C217 C218 C219 -173.18(18) . . . . ?
C216 C217 C222 C221 172.13(19) . . . . ?
C217 C218 C219 O204 179.58(17) . . . . ?
C217 C218 C219 C220 0.5(3) . . . . ?
C218 C217 C222 C221 -2.6(3) . . . . ?
C218 C219 C220 C221 -1.6(3) . . . . ?
C219 C220 C221 C222 0.6(3) . . . . ?
C219 C220 C221 C223 178.8(2) . . . . ?
C220 C221 C222 C217 1.4(3) . . . . ?
C222 C217 C218 O203 -177.68(18) . . . . ?
C222 C217 C218 C219 1.6(3) . . . . ?
C223 C221 C222 C217 -176.6(2) . . . . ?
C224 O204 C219 C218 -175.3(2) . . . . ?
C224 O204 C219 C220 3.8(3) . . . . ?
C225 N203 C204 C203 104.93(19) . . . . ?
C225 N203 C205 C206 -163.92(17) . . . . ?
C225 C226 C227 O205 3.8(3) . . . . ?
C225 C226 C227 C228 -177.06(18) . . . . ?
C225 C226 C231 C230 174.11(19) . . . . ?
C226 C227 C228 O206 -177.69(17) . . . . ?
C226 C227 C228 C229 2.9(3) . . . . ?
C227 C226 C231 C230 -1.8(3) . . . . ?
C227 C228 C229 C230 -1.9(3) . . . . ?
C228 C229 C230 C231 -1.1(3) . . . . ?
C228 C229 C230 C232 177.46(19) . . . . ?
C229 C230 C231 C226 2.9(3) . . . . ?
C231 C226 C227 O205 179.80(18) . . . . ?
C231 C226 C227 C228 -1.1(3) . . . . ?
C232 C230 C231 C226 -175.6(2) . . . . ?
C233 O206 C228 C227 -175.04(17) . . . . ?
C233 O206 C228 C229 4.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            12.89605(8)
_cell_oxdiff_length_b            22.41673(18)
_cell_oxdiff_length_c            23.03221(15)
_cell_oxdiff_angle_alpha         90.0107(6)
_cell_oxdiff_angle_beta          93.3896(5)
_cell_oxdiff_angle_gamma         89.9905(6)
_cell_oxdiff_volume              6646.67(8)
_cell_oxdiff_measurement_reflns_used 67343
_diffrn_measurement_specimen_support 'polyimid foil'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co_mg61
_database_code_depnum_ccdc_archive 'CCDC 1458683'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_audit_creation_date             2014-10-28

_audit_block_code                co_mg61
_audit_block_refno               2167
_audit_block_usercomment         MG396


_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C66 H84 Ho N6 Ni2 O12, Cl O4'
_chemical_formula_sum            'C66 H84 Cl Ho N6 Ni2 O16'
_chemical_formula_weight         1535.19
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      100(1)
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_number      14

_chemical_absolute_configuration .

_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.862(8)
_cell_length_b                   22.398(14)
_cell_length_c                   23.026(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.048(9)
_cell_angle_gamma                90
_cell_volume                     6624(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8150
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    1.858
_exptl_absorpt_correction_T_max  0.8136
_exptl_absorpt_correction_T_min  0.7257

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            165056
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_min         1.857
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17268
_reflns_number_total             21966
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        
'SAINT V8.34A (Bruker AXS, 1997-2013), SADABS-2014_4 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-14); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_shelxl_version_number           2014/6
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         21966
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+6.6717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl-O51 \\sim Cl-O54 \\sim Cl-O53 \\sim Cl-O52
 with sigma of 0.02
 O51-O52 \\sim O51-O53 \\sim O51-O54 \\sim O52-O53 \\sim O52-O54 \\sim O53-O54
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C116(H11G,H11H), C125(H12G,H12H),
 C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C205(H20I,
 H20J), C206(H20K,H20L), C207(H20M,H20N), C216(H21G,H21H), C225(H22G,H22H)
3.b Me refined with riding coordinates:
 C214(H21A,H21B,H21C)
3.c Aromatic/amide H refined with riding coordinates:
 C111(H111), C113(H113), C120(H120), C122(H122), C129(H129), C131(H131),
 C211(H211), C213(H213), C220(H220), C222(H222), C229(H229), C231(H231)
3.d Idealised Me refined as rotating group:
 C114(H11A,H11B,H11C), C115(H11D,H11E,H11F), C123(H12A,H12B,H12C), C124(H12D,
 H12E,H12F), C132(H13A,H13B,H13C), C133(H13D,H13E,H13F), C215(H21D,H21E,H21F),
 C223(H22A,H22B,H22C), C224(H22D,H22E,H22F), C232(H23A,H23B,H23C), C233(H23D,
 H23E,H23F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Ho Ho 0.36770(2) 0.78078(2) 0.70186(2) 0.01288(3) Uani 1 1 d . . . . .
Ni1 Ni 0.37396(2) 0.70299(2) 0.59600(2) 0.01157(5) Uani 1 1 d . . . . .
Ni2 Ni 0.36526(2) 0.85748(2) 0.80950(2) 0.01380(6) Uani 1 1 d . . . . .
O101 O 0.45632(12) 0.77895(7) 0.62032(6) 0.0152(3) Uani 1 1 d . . . . .
O102 O 0.63230(13) 0.82584(8) 0.66203(7) 0.0236(4) Uani 1 1 d . . . . .
O103 O 0.25489(11) 0.75442(7) 0.62802(7) 0.0156(3) Uani 1 1 d . . . . .
O104 O 0.13307(13) 0.84850(7) 0.62304(8) 0.0219(3) Uani 1 1 d . . . . .
O105 O 0.39914(12) 0.68377(7) 0.68287(6) 0.0153(3) Uani 1 1 d . . . . .
O106 O 0.33640(14) 0.63550(8) 0.77772(7) 0.0265(4) Uani 1 1 d . . . . .
O201 O 0.24675(12) 0.81130(7) 0.76164(7) 0.0181(3) Uani 1 1 d . . . . .
O202 O 0.12940(14) 0.71447(9) 0.76120(9) 0.0325(4) Uani 1 1 d . . . . .
O203 O 0.40401(12) 0.87610(7) 0.72537(6) 0.0160(3) Uani 1 1 d . . . . .
O204 O 0.36103(14) 0.91977(8) 0.62180(7) 0.0240(4) Uani 1 1 d . . . . .
O205 O 0.44665(12) 0.78099(7) 0.79220(6) 0.0153(3) Uani 1 1 d . . . . .
O206 O 0.62152(12) 0.72874(8) 0.76853(7) 0.0201(3) Uani 1 1 d . . . . .
N101 N 0.36564(15) 0.72732(9) 0.50905(8) 0.0179(4) Uani 1 1 d . . . . .
N102 N 0.27146(14) 0.63579(8) 0.57185(8) 0.0163(4) Uani 1 1 d . . . . .
N103 N 0.48987(14) 0.64475(8) 0.57234(8) 0.0147(3) Uani 1 1 d . . . . .
N201 N 0.26485(16) 0.92662(9) 0.82783(8) 0.0212(4) Uani 1 1 d . . . . .
N202 N 0.48150(15) 0.91313(9) 0.84377(8) 0.0190(4) Uani 1 1 d . . . . .
N203 N 0.34649(15) 0.83191(9) 0.89505(8) 0.0183(4) Uani 1 1 d . . . . .
C101 C 0.25804(19) 0.70872(11) 0.48992(10) 0.0204(5) Uani 1 1 d . . . . .
H10A H 0.2493 0.7113 0.4470 0.024 Uiso 1 1 calc R . . . .
H10B H 0.2073 0.7362 0.5066 0.024 Uiso 1 1 calc R . . . .
C102 C 0.23646(19) 0.64514(11) 0.50927(10) 0.0211(5) Uani 1 1 d . . . . .
H10C H 0.1609 0.6369 0.5041 0.025 Uiso 1 1 calc R . . . .
H10D H 0.2734 0.6168 0.4846 0.025 Uiso 1 1 calc R . . . .
C103 C 0.33329(18) 0.58033(10) 0.58105(11) 0.0192(4) Uani 1 1 d . . . . .
H10E H 0.2956 0.5465 0.5619 0.023 Uiso 1 1 calc R . . . .
H10F H 0.3411 0.5716 0.6232 0.023 Uiso 1 1 calc R . . . .
C104 C 0.44099(18) 0.58591(10) 0.55662(10) 0.0197(5) Uani 1 1 d . . . . .
H10G H 0.4862 0.5532 0.5722 0.024 Uiso 1 1 calc R . . . .
H10H H 0.4347 0.5819 0.5138 0.024 Uiso 1 1 calc R . . . .
C105 C 0.53388(18) 0.67301(11) 0.52106(10) 0.0196(5) Uani 1 1 d . . . . .
H10I H 0.5784 0.6439 0.5016 0.024 Uiso 1 1 calc R . . . .
H10J H 0.5779 0.7073 0.5338 0.024 Uiso 1 1 calc R . . . .
C106 C 0.44731(19) 0.69443(11) 0.47811(10) 0.0215(5) Uani 1 1 d . . . . .
H10K H 0.4771 0.7210 0.4489 0.026 Uiso 1 1 calc R . . . .
H10L H 0.4155 0.6597 0.4574 0.026 Uiso 1 1 calc R . . . .
C107 C 0.37763(19) 0.79307(10) 0.50337(10) 0.0202(5) Uani 1 1 d . . . . .
H10M H 0.3238 0.8130 0.5257 0.024 Uiso 1 1 calc R . . . .
H10N H 0.3654 0.8043 0.4620 0.024 Uiso 1 1 calc R . . . .
C108 C 0.48325(18) 0.81556(10) 0.52466(10) 0.0190(4) Uani 1 1 d . . . . .
C109 C 0.51389(17) 0.80923(10) 0.58359(10) 0.0153(4) Uani 1 1 d . . . . .
C110 C 0.60942(18) 0.83405(10) 0.60411(10) 0.0185(4) Uani 1 1 d . . . . .
C111 C 0.67280(19) 0.86301(11) 0.56626(11) 0.0233(5) Uani 1 1 d . . . . .
H111 H 0.7365 0.8802 0.5808 0.028 Uiso 1 1 calc R . . . .
C112 C 0.6446(2) 0.86728(11) 0.50718(12) 0.0263(5) Uani 1 1 d . . . . .
C113 C 0.5496(2) 0.84384(11) 0.48693(11) 0.0247(5) Uani 1 1 d . . . . .
H113 H 0.5293 0.8470 0.4468 0.030 Uiso 1 1 calc R . . . .
C114 C 0.7195(2) 0.89490(14) 0.46620(14) 0.0398(7) Uani 1 1 d . . . . .
H11A H 0.7534 0.9297 0.4849 0.060 Uiso 1 1 calc GR . . . .
H11B H 0.6812 0.9074 0.4303 0.060 Uiso 1 1 calc GR . . . .
H11C H 0.7725 0.8654 0.4569 0.060 Uiso 1 1 calc GR . . . .
C115 C 0.7218(2) 0.85605(17) 0.68597(13) 0.0452(9) Uani 1 1 d . . . . .
H11D H 0.7843 0.8392 0.6697 0.068 Uiso 1 1 calc GR . . . .
H11E H 0.7260 0.8511 0.7283 0.068 Uiso 1 1 calc GR . . . .
H11F H 0.7168 0.8986 0.6764 0.068 Uiso 1 1 calc GR . . . .
C116 C 0.18162(17) 0.63459(10) 0.61017(11) 0.0186(4) Uani 1 1 d . . . . .
H11G H 0.2088 0.6311 0.6511 0.022 Uiso 1 1 calc R . . . .
H11H H 0.1395 0.5985 0.6009 0.022 Uiso 1 1 calc R . . . .
C117 C 0.11186(17) 0.68836(10) 0.60487(10) 0.0170(4) Uani 1 1 d . . . . .
C118 C 0.15308(16) 0.74510(10) 0.61593(9) 0.0154(4) Uani 1 1 d . . . . .
C119 C 0.08489(17) 0.79444(10) 0.61310(9) 0.0166(4) Uani 1 1 d . . . . .
C120 C -0.02130(17) 0.78639(11) 0.60071(10) 0.0196(4) Uani 1 1 d . . . . .
H120 H -0.0662 0.8201 0.5992 0.023 Uiso 1 1 calc R . . . .
C121 C -0.06257(17) 0.72967(11) 0.59047(10) 0.0203(5) Uani 1 1 d . . . . .
C122 C 0.00452(17) 0.68141(11) 0.59210(10) 0.0189(4) Uani 1 1 d . . . . .
H122 H -0.0226 0.6426 0.5844 0.023 Uiso 1 1 calc R . . . .
C123 C -0.17855(18) 0.72123(13) 0.57788(12) 0.0270(5) Uani 1 1 d . . . . .
H12A H -0.2159 0.7322 0.6123 0.040 Uiso 1 1 calc GR . . . .
H12B H -0.1928 0.6793 0.5681 0.040 Uiso 1 1 calc GR . . . .
H12C H -0.2019 0.7467 0.5451 0.040 Uiso 1 1 calc GR . . . .
C124 C 0.0681(2) 0.89860(12) 0.63039(13) 0.0329(6) Uani 1 1 d . . . . .
H12D H 0.0261 0.9059 0.5943 0.049 Uiso 1 1 calc GR . . . .
H12E H 0.1111 0.9337 0.6398 0.049 Uiso 1 1 calc GR . . . .
H12F H 0.0221 0.8909 0.6621 0.049 Uiso 1 1 calc GR . . . .
C125 C 0.57175(17) 0.63976(10) 0.62066(10) 0.0171(4) Uani 1 1 d . . . . .
H12G H 0.5979 0.6802 0.6307 0.020 Uiso 1 1 calc R . . . .
H12H H 0.6308 0.6163 0.6068 0.020 Uiso 1 1 calc R . . . .
C126 C 0.53407(17) 0.61073(10) 0.67462(10) 0.0168(4) Uani 1 1 d . . . . .
C127 C 0.45190(17) 0.63575(10) 0.70327(10) 0.0160(4) Uani 1 1 d . . . . .
C128 C 0.42130(18) 0.60908(11) 0.75512(10) 0.0202(5) Uani 1 1 d . . . . .
C129 C 0.47608(19) 0.56106(11) 0.77915(11) 0.0235(5) Uani 1 1 d . . . . .
H129 H 0.4559 0.5443 0.8147 0.028 Uiso 1 1 calc R . . . .
C130 C 0.56079(19) 0.53700(11) 0.75157(11) 0.0245(5) Uani 1 1 d . . . . .
C131 C 0.58711(18) 0.56118(11) 0.69893(11) 0.0221(5) Uani 1 1 d . . . . .
H131 H 0.6423 0.5438 0.6789 0.027 Uiso 1 1 calc R . . . .
C132 C 0.6225(2) 0.48632(13) 0.77970(14) 0.0335(6) Uani 1 1 d . . . . .
H13A H 0.6511 0.4989 0.8180 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.6796 0.4754 0.7552 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.5768 0.4518 0.7841 0.050 Uiso 1 1 calc GR . . . .
C133 C 0.3029(2) 0.61268(14) 0.83109(12) 0.0356(7) Uani 1 1 d . . . . .
H13D H 0.2822 0.5708 0.8260 0.053 Uiso 1 1 calc GR . . . .
H13E H 0.2433 0.6360 0.8432 0.053 Uiso 1 1 calc GR . . . .
H13F H 0.3599 0.6155 0.8609 0.053 Uiso 1 1 calc GR . . . .
C201 C 0.3310(2) 0.97984(11) 0.82184(11) 0.0253(5) Uani 1 1 d . . . . .
H20A H 0.2944 1.0154 0.8361 0.030 Uiso 1 1 calc R . . . .
H20B H 0.3437 0.9862 0.7803 0.030 Uiso 1 1 calc R . . . .
C202 C 0.4350(2) 0.97268(11) 0.85623(11) 0.0255(5) Uani 1 1 d . . . . .
H20C H 0.4833 1.0047 0.8454 0.031 Uiso 1 1 calc R . . . .
H20D H 0.4244 0.9762 0.8984 0.031 Uiso 1 1 calc R . . . .
C203 C 0.52059(19) 0.88171(11) 0.89768(10) 0.0219(5) Uani 1 1 d . . . . .
H20E H 0.5650 0.9092 0.9218 0.026 Uiso 1 1 calc R . . . .
H20F H 0.5639 0.8472 0.8871 0.026 Uiso 1 1 calc R . . . .
C204 C 0.4311(2) 0.85984(11) 0.93295(10) 0.0228(5) Uani 1 1 d . . . . .
H20G H 0.4579 0.8303 0.9620 0.027 Uiso 1 1 calc R . . . .
H20H H 0.4022 0.8939 0.9542 0.027 Uiso 1 1 calc R . . . .
C205 C 0.24267(19) 0.85540(12) 0.90906(10) 0.0240(5) Uani 1 1 d . . . . .
H20I H 0.2352 0.8534 0.9516 0.029 Uiso 1 1 calc R . . . .
H20J H 0.1874 0.8304 0.8899 0.029 Uiso 1 1 calc R . . . .
C206 C 0.2303(2) 0.91958(12) 0.88859(10) 0.0254(5) Uani 1 1 d . . . . .
H20K H 0.1564 0.9316 0.8899 0.031 Uiso 1 1 calc R . . . .
H20L H 0.2721 0.9461 0.9151 0.031 Uiso 1 1 calc R . . . .
C207 C 0.1744(2) 0.92743(12) 0.78456(11) 0.0269(6) Uani 1 1 d . . . . .
H20M H 0.2004 0.9297 0.7449 0.032 Uiso 1 1 calc R . . . .
H20N H 0.1322 0.9636 0.7908 0.032 Uiso 1 1 calc R . . . .
C208 C 0.10660(19) 0.87305(13) 0.78884(10) 0.0262(6) Uani 1 1 d . . . . .
C209 C 0.14748(17) 0.81752(12) 0.77492(10) 0.0222(5) Uani 1 1 d . . . . .
C210 C 0.08360(19) 0.76671(14) 0.77727(11) 0.0295(6) Uani 1 1 d . . . . .
C211 C -0.0172(2) 0.77192(17) 0.79619(12) 0.0406(8) Uani 1 1 d . . . . .
H211 H -0.0594 0.7373 0.7980 0.049 Uiso 1 1 calc R . . . .
C212 C -0.0568(2) 0.82632(19) 0.81231(11) 0.0427(9) Uani 1 1 d . . . . .
C213 C 0.0050(2) 0.87646(17) 0.80831(11) 0.0379(8) Uani 1 1 d . . . . .
H213 H -0.0219 0.9142 0.8190 0.045 Uiso 1 1 calc R . . . .
C214 C -0.1663(2) 0.8307(2) 0.83420(13) 0.0686(15) Uani 1 1 d . . . . .
H21A H -0.1815 0.8724 0.8436 0.103 Uiso 1 1 calc R . . . .
H21B H -0.2168 0.8165 0.8039 0.103 Uiso 1 1 calc R . . . .
H21C H -0.1709 0.8060 0.8691 0.103 Uiso 1 1 calc R . . . .
C215 C 0.0655(3) 0.66252(16) 0.75592(15) 0.0501(9) Uani 1 1 d . . . . .
H21D H 0.0049 0.6708 0.7296 0.075 Uiso 1 1 calc GR . . . .
H21E H 0.0421 0.6514 0.7943 0.075 Uiso 1 1 calc GR . . . .
H21F H 0.1057 0.6296 0.7403 0.075 Uiso 1 1 calc GR . . . .
C216 C 0.56783(18) 0.91878(11) 0.80354(10) 0.0205(5) Uani 1 1 d . . . . .
H21G H 0.5948 0.8784 0.7954 0.025 Uiso 1 1 calc R . . . .
H21H H 0.6251 0.9418 0.8233 0.025 Uiso 1 1 calc R . . . .
C217 C 0.53702(17) 0.94887(10) 0.74644(10) 0.0184(4) Uani 1 1 d . . . . .
C218 C 0.45951(17) 0.92319(10) 0.70953(10) 0.0157(4) Uani 1 1 d . . . . .
C219 C 0.43838(18) 0.94852(10) 0.65419(10) 0.0178(4) Uani 1 1 d . . . . .
C220 C 0.49384(19) 0.99762(11) 0.63625(11) 0.0221(5) Uani 1 1 d . . . . .
H220 H 0.4801 1.0135 0.5984 0.027 Uiso 1 1 calc R . . . .
C221 C 0.56995(19) 1.02398(11) 0.67356(11) 0.0233(5) Uani 1 1 d . . . . .
C222 C 0.58932(18) 0.99953(11) 0.72857(11) 0.0230(5) Uani 1 1 d . . . . .
H222 H 0.6395 1.0178 0.7546 0.028 Uiso 1 1 calc R . . . .
C223 C 0.6320(2) 1.07641(12) 0.65335(13) 0.0331(6) Uani 1 1 d . . . . .
H22A H 0.6805 1.0629 0.6247 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.6713 1.0942 0.6867 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.5847 1.1063 0.6355 0.050 Uiso 1 1 calc GR . . . .
C224 C 0.3388(3) 0.94080(13) 0.56445(12) 0.0392(8) Uani 1 1 d . . . . .
H22D H 0.4009 0.9367 0.5419 0.059 Uiso 1 1 calc GR . . . .
H22E H 0.3183 0.9829 0.5657 0.059 Uiso 1 1 calc GR . . . .
H22F H 0.2818 0.9173 0.5461 0.059 Uiso 1 1 calc GR . . . .
C225 C 0.34604(18) 0.76575(11) 0.89972(10) 0.0195(5) Uani 1 1 d . . . . .
H22G H 0.2912 0.7497 0.8722 0.023 Uiso 1 1 calc R . . . .
H22H H 0.3278 0.7546 0.9395 0.023 Uiso 1 1 calc R . . . .
C226 C 0.44823(17) 0.73700(10) 0.88718(10) 0.0169(4) Uani 1 1 d . . . . .
C227 C 0.49069(17) 0.74533(10) 0.83314(9) 0.0154(4) Uani 1 1 d . . . . .
C228 C 0.58453(16) 0.71580(10) 0.82182(9) 0.0163(4) Uani 1 1 d . . . . .
C229 C 0.63056(18) 0.67717(10) 0.86264(10) 0.0195(5) Uani 1 1 d . . . . .
H229 H 0.6926 0.6567 0.8540 0.023 Uiso 1 1 calc R . . . .
C230 C 0.58693(18) 0.66791(11) 0.91631(10) 0.0203(5) Uani 1 1 d . . . . .
C231 C 0.49778(18) 0.69898(11) 0.92844(10) 0.0199(5) Uani 1 1 d . . . . .
H231 H 0.4695 0.6945 0.9655 0.024 Uiso 1 1 calc R . . . .
C232 C 0.6349(2) 0.62375(12) 0.95967(12) 0.0282(6) Uani 1 1 d . . . . .
H23A H 0.5983 0.5855 0.9557 0.042 Uiso 1 1 calc GR . . . .
H23B H 0.6289 0.6391 0.9992 0.042 Uiso 1 1 calc GR . . . .
H23C H 0.7085 0.6180 0.9522 0.042 Uiso 1 1 calc GR . . . .
C233 C 0.71150(18) 0.69673(12) 0.75241(11) 0.0243(5) Uani 1 1 d . . . . .
H23D H 0.7309 0.7099 0.7139 0.036 Uiso 1 1 calc GR . . . .
H23E H 0.6961 0.6539 0.7513 0.036 Uiso 1 1 calc GR . . . .
H23F H 0.7692 0.7044 0.7809 0.036 Uiso 1 1 calc GR . . . .
Cl Cl 0.22441(5) 0.48073(3) 0.44567(3) 0.02207(11) Uani 1 1 d . . . . .
O51 O 0.1753(2) 0.44583(13) 0.40089(12) 0.0675(8) Uani 1 1 d . . . . .
O52 O 0.3018(2) 0.44698(13) 0.47701(10) 0.0638(8) Uani 1 1 d . . . . .
O53 O 0.2718(2) 0.53022(10) 0.41882(10) 0.0542(7) Uani 1 1 d . . . . .
O54 O 0.15038(15) 0.50283(9) 0.48573(9) 0.0334(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho Ni1 3.0008(13) . ?
Ho Ni2 3.0172(13) . ?
Ho O101 2.2480(18) . ?
Ho O103 2.2544(17) . ?
Ho O105 2.257(2) . ?
Ho O201 2.2383(18) . ?
Ho O203 2.246(2) . ?
Ho O205 2.2658(19) . ?
Ni1 O101 2.0657(18) . ?
Ni1 O103 2.0824(17) . ?
Ni1 O105 2.0549(19) . ?
Ni1 N101 2.072(2) . ?
Ni1 N102 2.058(2) . ?
Ni1 N103 2.075(2) . ?
Ni2 O201 2.1046(18) . ?
Ni2 O203 2.0682(19) . ?
Ni2 O205 2.0578(18) . ?
Ni2 N201 2.074(2) . ?
Ni2 N202 2.070(2) . ?
Ni2 N203 2.078(2) . ?
O101 C109 1.338(3) . ?
O102 C110 1.363(3) . ?
O102 C115 1.421(3) . ?
O103 C118 1.341(3) . ?
O104 C119 1.374(3) . ?
O104 C124 1.415(3) . ?
O105 C127 1.343(3) . ?
O106 C128 1.369(3) . ?
O106 C133 1.419(3) . ?
O201 C209 1.336(3) . ?
O202 C210 1.370(4) . ?
O202 C215 1.426(3) . ?
O203 C218 1.335(3) . ?
O204 C219 1.372(3) . ?
O204 C224 1.417(3) . ?
O205 C227 1.338(3) . ?
O206 C228 1.370(3) . ?
O206 C233 1.427(3) . ?
N101 C101 1.489(3) . ?
N101 C106 1.494(3) . ?
N101 C107 1.487(3) . ?
N102 C102 1.501(3) . ?
N102 C103 1.484(3) . ?
N102 C116 1.491(3) . ?
N103 C104 1.496(3) . ?
N103 C105 1.479(3) . ?
N103 C125 1.495(3) . ?
N201 C201 1.476(4) . ?
N201 C206 1.499(3) . ?
N201 C207 1.491(3) . ?
N202 C202 1.496(3) . ?
N202 C203 1.491(3) . ?
N202 C216 1.489(3) . ?
N203 C204 1.496(3) . ?
N203 C205 1.487(3) . ?
N203 C225 1.486(3) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.522(3) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.528(3) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.527(3) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C107 C108 1.506(3) . ?
C108 C109 1.400(3) . ?
C108 C113 1.401(3) . ?
C109 C110 1.407(3) . ?
C110 C111 1.386(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.393(4) . ?
C112 C113 1.387(4) . ?
C112 C114 1.516(4) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C116 C117 1.503(3) . ?
C117 C118 1.395(3) . ?
C117 C122 1.405(3) . ?
C118 C119 1.410(3) . ?
C119 C120 1.392(3) . ?
C120 H120 0.9500 . ?
C120 C121 1.392(3) . ?
C121 C122 1.382(3) . ?
C121 C123 1.516(3) . ?
C122 H122 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C125 C126 1.505(3) . ?
C126 C127 1.393(3) . ?
C126 C131 1.403(3) . ?
C127 C128 1.410(3) . ?
C128 C129 1.385(3) . ?
C129 H129 0.9500 . ?
C129 C130 1.398(4) . ?
C130 C131 1.386(4) . ?
C130 C132 1.511(3) . ?
C131 H131 0.9500 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.526(4) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.524(4) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C205 C206 1.518(4) . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C207 C208 1.505(4) . ?
C208 C209 1.394(4) . ?
C208 C213 1.406(3) . ?
C209 C210 1.406(4) . ?
C210 C211 1.394(4) . ?
C211 H211 0.9500 . ?
C211 C212 1.379(5) . ?
C212 C213 1.382(5) . ?
C212 C214 1.523(4) . ?
C213 H213 0.9500 . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 H21D 0.9800 . ?
C215 H21E 0.9800 . ?
C215 H21F 0.9800 . ?
C216 H21G 0.9900 . ?
C216 H21H 0.9900 . ?
C216 C217 1.512(3) . ?
C217 C218 1.399(3) . ?
C217 C222 1.393(3) . ?
C218 C219 1.408(3) . ?
C219 C220 1.386(3) . ?
C220 H220 0.9500 . ?
C220 C221 1.398(4) . ?
C221 C222 1.390(4) . ?
C221 C223 1.508(4) . ?
C222 H222 0.9500 . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?
C224 H22D 0.9800 . ?
C224 H22E 0.9800 . ?
C224 H22F 0.9800 . ?
C225 H22G 0.9900 . ?
C225 H22H 0.9900 . ?
C225 C226 1.505(3) . ?
C226 C227 1.398(3) . ?
C226 C231 1.403(3) . ?
C227 C228 1.413(3) . ?
C228 C229 1.387(3) . ?
C229 H229 0.9500 . ?
C229 C230 1.400(3) . ?
C230 C231 1.383(3) . ?
C230 C232 1.514(3) . ?
C231 H231 0.9500 . ?
C232 H23A 0.9800 . ?
C232 H23B 0.9800 . ?
C232 H23C 0.9800 . ?
C233 H23D 0.9800 . ?
C233 H23E 0.9800 . ?
C233 H23F 0.9800 . ?
Cl O51 1.415(2) . ?
Cl O52 1.417(2) . ?
Cl O53 1.422(2) . ?
Cl O54 1.448(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni1 Ho Ni2 178.765(9) . . ?
O101 Ho Ni1 43.47(4) . . ?
O101 Ho Ni2 136.42(4) . . ?
O101 Ho O103 72.54(7) . . ?
O101 Ho O105 73.54(6) . . ?
O101 Ho O205 122.99(7) . . ?
O103 Ho Ni1 43.89(5) . . ?
O103 Ho Ni2 137.24(5) . . ?
O103 Ho O105 73.53(6) . . ?
O103 Ho O205 158.75(6) . . ?
O105 Ho Ni1 43.19(4) . . ?
O105 Ho Ni2 135.81(4) . . ?
O105 Ho O205 95.95(6) . . ?
O201 Ho Ni1 136.58(5) . . ?
O201 Ho Ni2 44.19(5) . . ?
O201 Ho O101 156.79(6) . . ?
O201 Ho O103 95.92(7) . . ?
O201 Ho O105 123.41(6) . . ?
O201 Ho O203 72.77(6) . . ?
O201 Ho O205 74.16(7) . . ?
O203 Ho Ni1 137.20(4) . . ?
O203 Ho Ni2 43.26(4) . . ?
O203 Ho O101 96.35(6) . . ?
O203 Ho O103 123.24(6) . . ?
O203 Ho O105 157.65(6) . . ?
O203 Ho O205 72.51(6) . . ?
O205 Ho Ni1 135.80(5) . . ?
O205 Ho Ni2 42.98(4) . . ?
O101 Ni1 Ho 48.48(4) . . ?
O101 Ni1 O103 79.90(7) . . ?
O101 Ni1 N101 92.56(7) . . ?
O101 Ni1 N103 102.92(8) . . ?
O103 Ni1 Ho 48.64(5) . . ?
O105 Ni1 Ho 48.75(5) . . ?
O105 Ni1 O101 81.76(6) . . ?
O105 Ni1 O103 81.49(7) . . ?
O105 Ni1 N101 173.20(7) . . ?
O105 Ni1 N102 100.10(7) . . ?
O105 Ni1 N103 92.61(7) . . ?
N101 Ni1 Ho 129.04(6) . . ?
N101 Ni1 O103 101.27(7) . . ?
N101 Ni1 N103 84.99(8) . . ?
N102 Ni1 Ho 126.85(6) . . ?
N102 Ni1 O101 170.96(7) . . ?
N102 Ni1 O103 91.59(8) . . ?
N102 Ni1 N101 86.09(8) . . ?
N102 Ni1 N103 85.88(9) . . ?
N103 Ni1 Ho 128.96(5) . . ?
N103 Ni1 O103 173.09(7) . . ?
O201 Ni2 Ho 47.85(5) . . ?
O203 Ni2 Ho 48.08(5) . . ?
O203 Ni2 O201 79.20(7) . . ?
O203 Ni2 N201 102.93(7) . . ?
O203 Ni2 N202 91.75(8) . . ?
O203 Ni2 N203 171.68(7) . . ?
O205 Ni2 Ho 48.65(4) . . ?
O205 Ni2 O201 81.44(7) . . ?
O205 Ni2 O203 80.57(6) . . ?
O205 Ni2 N201 171.77(8) . . ?
O205 Ni2 N202 102.15(8) . . ?
O205 Ni2 N203 92.29(7) . . ?
N201 Ni2 Ho 128.76(6) . . ?
N201 Ni2 O201 91.84(9) . . ?
N201 Ni2 N203 84.71(8) . . ?
N202 Ni2 Ho 128.10(6) . . ?
N202 Ni2 O201 169.66(7) . . ?
N202 Ni2 N201 85.29(9) . . ?
N202 Ni2 N203 85.56(8) . . ?
N203 Ni2 Ho 128.95(7) . . ?
N203 Ni2 O201 104.10(8) . . ?
Ni1 O101 Ho 88.05(6) . . ?
C109 O101 Ho 147.23(14) . . ?
C109 O101 Ni1 122.63(14) . . ?
C110 O102 C115 116.3(2) . . ?
Ni1 O103 Ho 87.48(7) . . ?
C118 O103 Ho 141.24(14) . . ?
C118 O103 Ni1 124.68(14) . . ?
C119 O104 C124 117.0(2) . . ?
Ni1 O105 Ho 88.07(6) . . ?
C127 O105 Ho 142.70(14) . . ?
C127 O105 Ni1 123.98(14) . . ?
C128 O106 C133 117.3(2) . . ?
Ni2 O201 Ho 87.96(7) . . ?
C209 O201 Ho 151.24(15) . . ?
C209 O201 Ni2 120.22(15) . . ?
C210 O202 C215 117.8(2) . . ?
Ni2 O203 Ho 88.67(6) . . ?
C218 O203 Ho 142.41(14) . . ?
C218 O203 Ni2 125.05(13) . . ?
C219 O204 C224 117.1(2) . . ?
Ni2 O205 Ho 88.37(6) . . ?
C227 O205 Ho 142.92(14) . . ?
C227 O205 Ni2 124.14(13) . . ?
C228 O206 C233 116.85(18) . . ?
C101 N101 Ni1 102.21(14) . . ?
C101 N101 C106 112.76(18) . . ?
C106 N101 Ni1 109.24(14) . . ?
C107 N101 Ni1 110.19(14) . . ?
C107 N101 C101 110.49(18) . . ?
C107 N101 C106 111.56(19) . . ?
C102 N102 Ni1 108.20(14) . . ?
C103 N102 Ni1 104.06(14) . . ?
C103 N102 C102 112.64(18) . . ?
C103 N102 C116 109.07(18) . . ?
C116 N102 Ni1 111.03(14) . . ?
C116 N102 C102 111.61(18) . . ?
C104 N103 Ni1 108.58(14) . . ?
C105 N103 Ni1 104.56(13) . . ?
C105 N103 C104 110.95(18) . . ?
C105 N103 C125 109.99(18) . . ?
C125 N103 Ni1 109.82(14) . . ?
C125 N103 C104 112.62(17) . . ?
C201 N201 Ni2 102.44(15) . . ?
C201 N201 C206 111.94(19) . . ?
C201 N201 C207 111.2(2) . . ?
C206 N201 Ni2 109.28(14) . . ?
C207 N201 Ni2 110.19(15) . . ?
C207 N201 C206 111.4(2) . . ?
C202 N202 Ni2 108.79(15) . . ?
C203 N202 Ni2 103.77(15) . . ?
C203 N202 C202 112.44(19) . . ?
C216 N202 Ni2 111.19(14) . . ?
C216 N202 C202 111.24(19) . . ?
C216 N202 C203 109.19(18) . . ?
C204 N203 Ni2 108.68(15) . . ?
C205 N203 Ni2 105.02(14) . . ?
C205 N203 C204 111.08(19) . . ?
C225 N203 Ni2 110.17(13) . . ?
C225 N203 C204 112.35(18) . . ?
C225 N203 C205 109.28(19) . . ?
N101 C101 H10A 109.5 . . ?
N101 C101 H10B 109.5 . . ?
N101 C101 C102 110.87(18) . . ?
H10A C101 H10B 108.1 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
N102 C102 C101 111.19(18) . . ?
N102 C102 H10C 109.4 . . ?
N102 C102 H10D 109.4 . . ?
C101 C102 H10C 109.4 . . ?
C101 C102 H10D 109.4 . . ?
H10C C102 H10D 108.0 . . ?
N102 C103 H10E 109.3 . . ?
N102 C103 H10F 109.3 . . ?
N102 C103 C104 111.62(19) . . ?
H10E C103 H10F 108.0 . . ?
C104 C103 H10E 109.3 . . ?
C104 C103 H10F 109.3 . . ?
N103 C104 C103 111.14(18) . . ?
N103 C104 H10G 109.4 . . ?
N103 C104 H10H 109.4 . . ?
C103 C104 H10G 109.4 . . ?
C103 C104 H10H 109.4 . . ?
H10G C104 H10H 108.0 . . ?
N103 C105 H10I 109.5 . . ?
N103 C105 H10J 109.5 . . ?
N103 C105 C106 110.79(19) . . ?
H10I C105 H10J 108.1 . . ?
C106 C105 H10I 109.5 . . ?
C106 C105 H10J 109.5 . . ?
N101 C106 C105 110.67(18) . . ?
N101 C106 H10K 109.5 . . ?
N101 C106 H10L 109.5 . . ?
C105 C106 H10K 109.5 . . ?
C105 C106 H10L 109.5 . . ?
H10K C106 H10L 108.1 . . ?
N101 C107 H10M 108.9 . . ?
N101 C107 H10N 108.9 . . ?
N101 C107 C108 113.48(19) . . ?
H10M C107 H10N 107.7 . . ?
C108 C107 H10M 108.9 . . ?
C108 C107 H10N 108.9 . . ?
C109 C108 C107 119.0(2) . . ?
C109 C108 C113 119.8(2) . . ?
C113 C108 C107 121.2(2) . . ?
O101 C109 C108 121.8(2) . . ?
O101 C109 C110 119.4(2) . . ?
C108 C109 C110 118.8(2) . . ?
O102 C110 C109 114.5(2) . . ?
O102 C110 C111 125.1(2) . . ?
C111 C110 C109 120.4(2) . . ?
C110 C111 H111 119.5 . . ?
C110 C111 C112 121.0(2) . . ?
C112 C111 H111 119.5 . . ?
C111 C112 C114 119.6(3) . . ?
C113 C112 C111 118.8(2) . . ?
C113 C112 C114 121.5(3) . . ?
C108 C113 H113 119.4 . . ?
C112 C113 C108 121.2(2) . . ?
C112 C113 H113 119.4 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O102 C115 H11D 109.5 . . ?
O102 C115 H11E 109.5 . . ?
O102 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
N102 C116 H11G 108.6 . . ?
N102 C116 H11H 108.6 . . ?
N102 C116 C117 114.56(19) . . ?
H11G C116 H11H 107.6 . . ?
C117 C116 H11G 108.6 . . ?
C117 C116 H11H 108.6 . . ?
C118 C117 C116 119.7(2) . . ?
C118 C117 C122 119.9(2) . . ?
C122 C117 C116 120.3(2) . . ?
O103 C118 C117 122.5(2) . . ?
O103 C118 C119 119.1(2) . . ?
C117 C118 C119 118.4(2) . . ?
O104 C119 C118 114.1(2) . . ?
O104 C119 C120 125.3(2) . . ?
C120 C119 C118 120.6(2) . . ?
C119 C120 H120 119.5 . . ?
C121 C120 C119 120.9(2) . . ?
C121 C120 H120 119.5 . . ?
C120 C121 C123 120.6(2) . . ?
C122 C121 C120 118.5(2) . . ?
C122 C121 C123 120.9(2) . . ?
C117 C122 H122 119.2 . . ?
C121 C122 C117 121.6(2) . . ?
C121 C122 H122 119.2 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
O104 C124 H12D 109.5 . . ?
O104 C124 H12E 109.5 . . ?
O104 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
N103 C125 H12G 108.8 . . ?
N103 C125 H12H 108.8 . . ?
N103 C125 C126 113.68(18) . . ?
H12G C125 H12H 107.7 . . ?
C126 C125 H12G 108.8 . . ?
C126 C125 H12H 108.8 . . ?
C127 C126 C125 120.2(2) . . ?
C127 C126 C131 119.6(2) . . ?
C131 C126 C125 120.0(2) . . ?
O105 C127 C126 122.6(2) . . ?
O105 C127 C128 118.5(2) . . ?
C126 C127 C128 118.9(2) . . ?
O106 C128 C127 113.8(2) . . ?
O106 C128 C129 125.7(2) . . ?
C129 C128 C127 120.6(2) . . ?
C128 C129 H129 119.7 . . ?
C128 C129 C130 120.7(2) . . ?
C130 C129 H129 119.7 . . ?
C129 C130 C132 119.9(2) . . ?
C131 C130 C129 118.6(2) . . ?
C131 C130 C132 121.4(3) . . ?
C126 C131 H131 119.3 . . ?
C130 C131 C126 121.4(2) . . ?
C130 C131 H131 119.3 . . ?
C130 C132 H13A 109.5 . . ?
C130 C132 H13B 109.5 . . ?
C130 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
O106 C133 H13D 109.5 . . ?
O106 C133 H13E 109.5 . . ?
O106 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
N201 C201 H20A 109.4 . . ?
N201 C201 H20B 109.4 . . ?
N201 C201 C202 111.1(2) . . ?
H20A C201 H20B 108.0 . . ?
C202 C201 H20A 109.4 . . ?
C202 C201 H20B 109.4 . . ?
N202 C202 C201 110.0(2) . . ?
N202 C202 H20C 109.7 . . ?
N202 C202 H20D 109.7 . . ?
C201 C202 H20C 109.7 . . ?
C201 C202 H20D 109.7 . . ?
H20C C202 H20D 108.2 . . ?
N202 C203 H20E 109.3 . . ?
N202 C203 H20F 109.3 . . ?
N202 C203 C204 111.4(2) . . ?
H20E C203 H20F 108.0 . . ?
C204 C203 H20E 109.3 . . ?
C204 C203 H20F 109.3 . . ?
N203 C204 C203 111.73(19) . . ?
N203 C204 H20G 109.3 . . ?
N203 C204 H20H 109.3 . . ?
C203 C204 H20G 109.3 . . ?
C203 C204 H20H 109.3 . . ?
H20G C204 H20H 107.9 . . ?
N203 C205 H20I 109.6 . . ?
N203 C205 H20J 109.6 . . ?
N203 C205 C206 110.4(2) . . ?
H20I C205 H20J 108.1 . . ?
C206 C205 H20I 109.6 . . ?
C206 C205 H20J 109.6 . . ?
N201 C206 C205 110.99(19) . . ?
N201 C206 H20K 109.4 . . ?
N201 C206 H20L 109.4 . . ?
C205 C206 H20K 109.4 . . ?
C205 C206 H20L 109.4 . . ?
H20K C206 H20L 108.0 . . ?
N201 C207 H20M 109.1 . . ?
N201 C207 H20N 109.1 . . ?
N201 C207 C208 112.4(2) . . ?
H20M C207 H20N 107.9 . . ?
C208 C207 H20M 109.1 . . ?
C208 C207 H20N 109.1 . . ?
C209 C208 C207 118.7(2) . . ?
C209 C208 C213 119.3(3) . . ?
C213 C208 C207 121.9(3) . . ?
O201 C209 C208 121.5(2) . . ?
O201 C209 C210 119.5(2) . . ?
C208 C209 C210 119.0(2) . . ?
O202 C210 C209 114.8(2) . . ?
O202 C210 C211 125.2(3) . . ?
C211 C210 C209 119.9(3) . . ?
C210 C211 H211 119.3 . . ?
C212 C211 C210 121.4(3) . . ?
C212 C211 H211 119.3 . . ?
C211 C212 C213 118.5(2) . . ?
C211 C212 C214 120.5(4) . . ?
C213 C212 C214 121.0(4) . . ?
C208 C213 H213 119.2 . . ?
C212 C213 C208 121.6(3) . . ?
C212 C213 H213 119.2 . . ?
C212 C214 H21A 109.5 . . ?
C212 C214 H21B 109.5 . . ?
C212 C214 H21C 109.5 . . ?
H21A C214 H21B 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
O202 C215 H21D 109.5 . . ?
O202 C215 H21E 109.5 . . ?
O202 C215 H21F 109.5 . . ?
H21D C215 H21E 109.5 . . ?
H21D C215 H21F 109.5 . . ?
H21E C215 H21F 109.5 . . ?
N202 C216 H21G 108.7 . . ?
N202 C216 H21H 108.7 . . ?
N202 C216 C217 114.17(19) . . ?
H21G C216 H21H 107.6 . . ?
C217 C216 H21G 108.7 . . ?
C217 C216 H21H 108.7 . . ?
C218 C217 C216 119.4(2) . . ?
C222 C217 C216 120.8(2) . . ?
C222 C217 C218 119.7(2) . . ?
O203 C218 C217 122.2(2) . . ?
O203 C218 C219 119.0(2) . . ?
C217 C218 C219 118.8(2) . . ?
O204 C219 C218 113.7(2) . . ?
O204 C219 C220 125.5(2) . . ?
C220 C219 C218 120.8(2) . . ?
C219 C220 H220 119.8 . . ?
C219 C220 C221 120.4(2) . . ?
C221 C220 H220 119.8 . . ?
C220 C221 C223 120.3(2) . . ?
C222 C221 C220 118.6(2) . . ?
C222 C221 C223 121.1(2) . . ?
C217 C222 H222 119.2 . . ?
C221 C222 C217 121.6(2) . . ?
C221 C222 H222 119.2 . . ?
C221 C223 H22A 109.5 . . ?
C221 C223 H22B 109.5 . . ?
C221 C223 H22C 109.5 . . ?
H22A C223 H22B 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
O204 C224 H22D 109.5 . . ?
O204 C224 H22E 109.5 . . ?
O204 C224 H22F 109.5 . . ?
H22D C224 H22E 109.5 . . ?
H22D C224 H22F 109.5 . . ?
H22E C224 H22F 109.5 . . ?
N203 C225 H22G 108.8 . . ?
N203 C225 H22H 108.8 . . ?
N203 C225 C226 113.94(19) . . ?
H22G C225 H22H 107.7 . . ?
C226 C225 H22G 108.8 . . ?
C226 C225 H22H 108.8 . . ?
C227 C226 C225 120.0(2) . . ?
C227 C226 C231 119.9(2) . . ?
C231 C226 C225 120.0(2) . . ?
O205 C227 C226 122.4(2) . . ?
O205 C227 C228 118.90(19) . . ?
C226 C227 C228 118.7(2) . . ?
O206 C228 C227 114.02(19) . . ?
O206 C228 C229 125.6(2) . . ?
C229 C228 C227 120.3(2) . . ?
C228 C229 H229 119.5 . . ?
C228 C229 C230 120.9(2) . . ?
C230 C229 H229 119.5 . . ?
C229 C230 C232 120.7(2) . . ?
C231 C230 C229 118.7(2) . . ?
C231 C230 C232 120.6(2) . . ?
C226 C231 H231 119.3 . . ?
C230 C231 C226 121.4(2) . . ?
C230 C231 H231 119.3 . . ?
C230 C232 H23A 109.5 . . ?
C230 C232 H23B 109.5 . . ?
C230 C232 H23C 109.5 . . ?
H23A C232 H23B 109.5 . . ?
H23A C232 H23C 109.5 . . ?
H23B C232 H23C 109.5 . . ?
O206 C233 H23D 109.5 . . ?
O206 C233 H23E 109.5 . . ?
O206 C233 H23F 109.5 . . ?
H23D C233 H23E 109.5 . . ?
H23D C233 H23F 109.5 . . ?
H23E C233 H23F 109.5 . . ?
O51 Cl O52 110.52(18) . . ?
O51 Cl O53 107.38(17) . . ?
O51 Cl O54 111.73(15) . . ?
O52 Cl O53 109.34(18) . . ?
O52 Cl O54 109.03(13) . . ?
O53 Cl O54 108.79(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho O101 C109 C108 -120.8(2) . . . . ?
Ho O101 C109 C110 61.1(3) . . . . ?
Ho O103 C118 C117 -110.0(2) . . . . ?
Ho O103 C118 C119 71.3(3) . . . . ?
Ho O105 C127 C126 -112.9(2) . . . . ?
Ho O105 C127 C128 68.4(3) . . . . ?
Ho O201 C209 C208 -125.6(3) . . . . ?
Ho O201 C209 C210 57.0(4) . . . . ?
Ho O203 C218 C217 -118.7(2) . . . . ?
Ho O203 C218 C219 62.4(3) . . . . ?
Ho O205 C227 C226 -114.6(2) . . . . ?
Ho O205 C227 C228 66.5(3) . . . . ?
Ni1 O101 C109 C108 36.2(3) . . . . ?
Ni1 O101 C109 C110 -141.95(17) . . . . ?
Ni1 O103 C118 C117 30.9(3) . . . . ?
Ni1 O103 C118 C119 -147.77(16) . . . . ?
Ni1 O105 C127 C126 31.9(3) . . . . ?
Ni1 O105 C127 C128 -146.82(16) . . . . ?
Ni1 N101 C101 C102 -48.7(2) . . . . ?
Ni1 N101 C106 C105 -21.3(2) . . . . ?
Ni1 N101 C107 C108 65.0(2) . . . . ?
Ni1 N102 C102 C101 -18.0(2) . . . . ?
Ni1 N102 C103 C104 -45.7(2) . . . . ?
Ni1 N102 C116 C117 66.2(2) . . . . ?
Ni1 N103 C104 C103 -18.6(2) . . . . ?
Ni1 N103 C105 C106 -46.2(2) . . . . ?
Ni1 N103 C125 C126 66.1(2) . . . . ?
Ni2 O201 C209 C208 41.7(3) . . . . ?
Ni2 O201 C209 C210 -135.69(19) . . . . ?
Ni2 O203 C218 C217 31.2(3) . . . . ?
Ni2 O203 C218 C219 -147.78(16) . . . . ?
Ni2 O205 C227 C226 32.6(3) . . . . ?
Ni2 O205 C227 C228 -146.29(16) . . . . ?
Ni2 N201 C201 C202 -49.7(2) . . . . ?
Ni2 N201 C206 C205 -21.9(3) . . . . ?
Ni2 N201 C207 C208 66.0(2) . . . . ?
Ni2 N202 C202 C201 -19.2(2) . . . . ?
Ni2 N202 C203 C204 -46.1(2) . . . . ?
Ni2 N202 C216 C217 64.8(2) . . . . ?
Ni2 N203 C204 C203 -17.0(2) . . . . ?
Ni2 N203 C205 C206 -45.9(2) . . . . ?
Ni2 N203 C225 C226 65.9(2) . . . . ?
O101 C109 C110 O102 -2.1(3) . . . . ?
O101 C109 C110 C111 176.8(2) . . . . ?
O102 C110 C111 C112 177.5(2) . . . . ?
O103 C118 C119 O104 0.5(3) . . . . ?
O103 C118 C119 C120 -179.9(2) . . . . ?
O104 C119 C120 C121 179.1(2) . . . . ?
O105 C127 C128 O106 2.1(3) . . . . ?
O105 C127 C128 C129 -177.3(2) . . . . ?
O106 C128 C129 C130 178.8(2) . . . . ?
O201 C209 C210 O202 -4.4(3) . . . . ?
O201 C209 C210 C211 174.2(2) . . . . ?
O202 C210 C211 C212 179.1(2) . . . . ?
O203 C218 C219 O204 -1.0(3) . . . . ?
O203 C218 C219 C220 179.6(2) . . . . ?
O204 C219 C220 C221 178.8(2) . . . . ?
O205 C227 C228 O206 1.2(3) . . . . ?
O205 C227 C228 C229 -178.1(2) . . . . ?
O206 C228 C229 C230 178.9(2) . . . . ?
N101 C101 C102 N102 46.5(3) . . . . ?
N101 C107 C108 C109 -63.9(3) . . . . ?
N101 C107 C108 C113 117.7(2) . . . . ?
N102 C103 C104 N103 44.3(3) . . . . ?
N102 C116 C117 C118 -58.5(3) . . . . ?
N102 C116 C117 C122 125.2(2) . . . . ?
N103 C105 C106 N101 46.4(3) . . . . ?
N103 C125 C126 C127 -59.5(3) . . . . ?
N103 C125 C126 C131 125.7(2) . . . . ?
N201 C201 C202 N202 47.9(3) . . . . ?
N201 C207 C208 C209 -66.0(3) . . . . ?
N201 C207 C208 C213 111.8(3) . . . . ?
N202 C203 C204 N203 43.6(3) . . . . ?
N202 C216 C217 C218 -60.7(3) . . . . ?
N202 C216 C217 C222 123.4(2) . . . . ?
N203 C205 C206 N201 46.3(3) . . . . ?
N203 C225 C226 C227 -59.3(3) . . . . ?
N203 C225 C226 C231 124.5(2) . . . . ?
C101 N101 C106 C105 -134.2(2) . . . . ?
C101 N101 C107 C108 177.25(19) . . . . ?
C102 N102 C103 C104 71.3(2) . . . . ?
C102 N102 C116 C117 -54.6(2) . . . . ?
C103 N102 C102 C101 -132.5(2) . . . . ?
C103 N102 C116 C117 -179.67(18) . . . . ?
C104 N103 C105 C106 70.6(2) . . . . ?
C104 N103 C125 C126 -55.0(2) . . . . ?
C105 N103 C104 C103 -132.9(2) . . . . ?
C105 N103 C125 C126 -179.32(19) . . . . ?
C106 N101 C101 C102 68.5(2) . . . . ?
C106 N101 C107 C108 -56.5(3) . . . . ?
C107 N101 C101 C102 -165.89(19) . . . . ?
C107 N101 C106 C105 100.8(2) . . . . ?
C107 C108 C109 O101 6.3(3) . . . . ?
C107 C108 C109 C110 -175.5(2) . . . . ?
C107 C108 C113 C112 176.6(2) . . . . ?
C108 C109 C110 O102 179.7(2) . . . . ?
C108 C109 C110 C111 -1.4(3) . . . . ?
C109 C108 C113 C112 -1.8(4) . . . . ?
C109 C110 C111 C112 -1.2(4) . . . . ?
C110 C111 C112 C113 2.3(4) . . . . ?
C110 C111 C112 C114 -175.1(2) . . . . ?
C111 C112 C113 C108 -0.8(4) . . . . ?
C113 C108 C109 O101 -175.3(2) . . . . ?
C113 C108 C109 C110 2.9(3) . . . . ?
C114 C112 C113 C108 176.6(2) . . . . ?
C115 O102 C110 C109 -172.9(2) . . . . ?
C115 O102 C110 C111 8.3(4) . . . . ?
C116 N102 C102 C101 104.4(2) . . . . ?
C116 N102 C103 C104 -164.21(18) . . . . ?
C116 C117 C118 O103 4.0(3) . . . . ?
C116 C117 C118 C119 -177.3(2) . . . . ?
C116 C117 C122 C121 176.0(2) . . . . ?
C117 C118 C119 O104 -178.28(19) . . . . ?
C117 C118 C119 C120 1.3(3) . . . . ?
C118 C117 C122 C121 -0.4(3) . . . . ?
C118 C119 C120 C121 -0.4(3) . . . . ?
C119 C120 C121 C122 -0.9(3) . . . . ?
C119 C120 C121 C123 179.1(2) . . . . ?
C120 C121 C122 C117 1.3(3) . . . . ?
C122 C117 C118 O103 -179.6(2) . . . . ?
C122 C117 C118 C119 -0.9(3) . . . . ?
C123 C121 C122 C117 -178.7(2) . . . . ?
C124 O104 C119 C118 -169.8(2) . . . . ?
C124 O104 C119 C120 10.6(3) . . . . ?
C125 N103 C104 C103 103.3(2) . . . . ?
C125 N103 C105 C106 -164.08(19) . . . . ?
C125 C126 C127 O105 4.1(3) . . . . ?
C125 C126 C127 C128 -177.2(2) . . . . ?
C125 C126 C131 C130 173.6(2) . . . . ?
C126 C127 C128 O106 -176.7(2) . . . . ?
C126 C127 C128 C129 4.0(3) . . . . ?
C127 C126 C131 C130 -1.1(3) . . . . ?
C127 C128 C129 C130 -1.9(4) . . . . ?
C128 C129 C130 C131 -1.7(4) . . . . ?
C128 C129 C130 C132 177.4(2) . . . . ?
C129 C130 C131 C126 3.2(4) . . . . ?
C131 C126 C127 O105 178.8(2) . . . . ?
C131 C126 C127 C128 -2.5(3) . . . . ?
C132 C130 C131 C126 -175.8(2) . . . . ?
C133 O106 C128 C127 -177.8(2) . . . . ?
C133 O106 C128 C129 1.5(4) . . . . ?
C201 N201 C206 C205 -134.6(2) . . . . ?
C201 N201 C207 C208 178.86(19) . . . . ?
C202 N202 C203 C204 71.3(3) . . . . ?
C202 N202 C216 C217 -56.6(3) . . . . ?
C203 N202 C202 C201 -133.6(2) . . . . ?
C203 N202 C216 C217 178.73(19) . . . . ?
C204 N203 C205 C206 71.4(2) . . . . ?
C204 N203 C225 C226 -55.4(3) . . . . ?
C205 N203 C204 C203 -132.1(2) . . . . ?
C205 N203 C225 C226 -179.22(19) . . . . ?
C206 N201 C201 C202 67.2(2) . . . . ?
C206 N201 C207 C208 -55.5(3) . . . . ?
C207 N201 C201 C202 -167.41(19) . . . . ?
C207 N201 C206 C205 100.2(2) . . . . ?
C207 C208 C209 O201 4.3(3) . . . . ?
C207 C208 C209 C210 -178.3(2) . . . . ?
C207 C208 C213 C212 -179.8(2) . . . . ?
C208 C209 C210 O202 178.1(2) . . . . ?
C208 C209 C210 C211 -3.3(4) . . . . ?
C209 C208 C213 C212 -2.0(4) . . . . ?
C209 C210 C211 C212 0.7(4) . . . . ?
C210 C211 C212 C213 1.3(4) . . . . ?
C210 C211 C212 C214 -178.6(3) . . . . ?
C211 C212 C213 C208 -0.6(4) . . . . ?
C213 C208 C209 O201 -173.5(2) . . . . ?
C213 C208 C209 C210 3.9(3) . . . . ?
C214 C212 C213 C208 179.2(2) . . . . ?
C215 O202 C210 C209 -172.7(2) . . . . ?
C215 O202 C210 C211 8.7(4) . . . . ?
C216 N202 C202 C201 103.6(2) . . . . ?
C216 N202 C203 C204 -164.70(19) . . . . ?
C216 C217 C218 O203 6.9(3) . . . . ?
C216 C217 C218 C219 -174.1(2) . . . . ?
C216 C217 C222 C221 172.8(2) . . . . ?
C217 C218 C219 O204 -180.0(2) . . . . ?
C217 C218 C219 C220 0.6(3) . . . . ?
C218 C217 C222 C221 -3.0(4) . . . . ?
C218 C219 C220 C221 -1.8(4) . . . . ?
C219 C220 C221 C222 0.6(4) . . . . ?
C219 C220 C221 C223 178.4(2) . . . . ?
C220 C221 C222 C217 1.8(4) . . . . ?
C222 C217 C218 O203 -177.2(2) . . . . ?
C222 C217 C218 C219 1.8(3) . . . . ?
C223 C221 C222 C217 -176.0(2) . . . . ?
C224 O204 C219 C218 -177.0(2) . . . . ?
C224 O204 C219 C220 2.4(4) . . . . ?
C225 N203 C204 C203 105.1(2) . . . . ?
C225 N203 C205 C206 -164.07(19) . . . . ?
C225 C226 C227 O205 3.7(3) . . . . ?
C225 C226 C227 C228 -177.4(2) . . . . ?
C225 C226 C231 C230 174.4(2) . . . . ?
C226 C227 C228 O206 -177.6(2) . . . . ?
C226 C227 C228 C229 3.0(3) . . . . ?
C227 C226 C231 C230 -1.8(4) . . . . ?
C227 C228 C229 C230 -1.8(3) . . . . ?
C228 C229 C230 C231 -1.2(3) . . . . ?
C228 C229 C230 C232 177.4(2) . . . . ?
C229 C230 C231 C226 3.0(4) . . . . ?
C231 C226 C227 O205 179.9(2) . . . . ?
C231 C226 C227 C228 -1.2(3) . . . . ?
C232 C230 C231 C226 -175.6(2) . . . . ?
C233 O206 C228 C227 -175.1(2) . . . . ?
C233 O206 C228 C229 4.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co_mg66_sq
_database_code_depnum_ccdc_archive 'CCDC 1458684'
_audit_update_record             
;
2016-04-04 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_audit_creation_date             2016-04-04

_audit_block_code                co_mg66
_audit_block_refno               2177
_audit_block_usercomment         ?


# start Validation Reply Form

_vrf_PLAT094_co_mg66_sq          
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.37 Report
RESPONSE: unresolved disorder in perchlorate ion.
;
# end Validation Reply Form


_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C66 H84 Er N6 Ni2 O12, Cl O4'
_chemical_formula_sum            'C66 H84 Cl Er N6 Ni2 O16'
_chemical_formula_weight         1537.52
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            'light purple'
_diffrn_ambient_temperature      100(1)
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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'
Ni Ni 0.3393 1.1124 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'C 2/c'
_symmetry_int_tables_number      15

_chemical_absolute_configuration .

_space_group_name_Hall           '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.090(9)
_cell_length_b                   21.331(9)
_cell_length_c                   17.493(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.643(8)
_cell_angle_gamma                90
_cell_volume                     7183(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8014
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.31
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.685
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.3012
_exptl_absorpt_correction_T_min  0.2570

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3164
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            91595
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.473
_diffrn_reflns_theta_min         1.909
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10847
_reflns_number_total             12409
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file,
 see _platon_squeeze_.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        
'SAINT (Bruker AXS, 1997-2013),SADABS-2014_4 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         3.329
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         12409
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²+21.1536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1068
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl-O51 \\sim Cl-O52 \\sim Cl-O53 \\sim Cl-O54
 with sigma of 0.01
 O51-O52 \\sim O51-O53 \\sim O51-O54 \\sim O52-O53 \\sim O52-O54 \\sim O53-O54
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 Cl, O51, O52, O53, O54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Cl(0.5) O51(0.5) O52(0.5) O53(0.5) O54(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C116(H11G,H11H), C125(H12G,H12H)
5.b Aromatic/amide H refined with riding coordinates:
 C111(H111), C113(H113), C120(H120), C122(H122), C129(H129), C131(H131)
5.c Idealised Me refined as rotating group:
 C114(H11A,H11B,H11C), C115(H11D,H11E,H11F), C123(H12A,H12B,H12C), C124(H12D,
 H12E,H12F), C132(H13A,H13B,H13C), C133(H13D,H13E,H13F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Er Er 0.5000 0.80720(2) 0.2500 0.01504(5) Uani 1 2 d S T P . .
Ni1 Ni 0.54639(2) 0.81448(2) 0.42550(2) 0.01520(6) Uani 1 1 d . . . . .
O101 O 0.47219(9) 0.86623(8) 0.34179(10) 0.0189(3) Uani 1 1 d . . . . .
O102 O 0.42792(11) 0.97180(9) 0.26565(11) 0.0275(4) Uani 1 1 d . . . . .
O103 O 0.60026(9) 0.82462(8) 0.34364(10) 0.0189(3) Uani 1 1 d . . . . .
O104 O 0.68780(10) 0.78487(10) 0.27048(12) 0.0283(4) Uani 1 1 d . . . . .
O105 O 0.50365(8) 0.74163(8) 0.35102(10) 0.0175(3) Uani 1 1 d . . . . .
O106 O 0.40684(9) 0.66455(9) 0.27601(11) 0.0234(3) Uani 1 1 d . . . . .
N101 N 0.48537(11) 0.81047(9) 0.50108(12) 0.0197(4) Uani 1 1 d . . . . .
N102 N 0.59784(11) 0.88794(10) 0.49386(12) 0.0211(4) Uani 1 1 d . . . . .
N103 N 0.61471(10) 0.75659(10) 0.50550(11) 0.0183(3) Uani 1 1 d . . . . .
C101 C 0.50472(14) 0.86452(13) 0.55757(14) 0.0256(5) Uani 1 1 d . . . . .
H10A H 0.5345 0.8494 0.6096 0.031 Uiso 1 1 calc R . . . .
H10B H 0.4621 0.8826 0.5663 0.031 Uiso 1 1 calc R . . . .
C102 C 0.54333(14) 0.91537(12) 0.52577(14) 0.0248(5) Uani 1 1 d . . . . .
H10C H 0.5098 0.9391 0.4830 0.030 Uiso 1 1 calc R . . . .
H10D H 0.5650 0.9451 0.5693 0.030 Uiso 1 1 calc R . . . .
C103 C 0.65733(14) 0.86207(12) 0.55822(14) 0.0246(5) Uani 1 1 d . . . . .
H10E H 0.6446 0.8603 0.6088 0.029 Uiso 1 1 calc R . . . .
H10F H 0.6979 0.8903 0.5663 0.029 Uiso 1 1 calc R . . . .
C104 C 0.67716(13) 0.79647(12) 0.53740(14) 0.0218(4) Uani 1 1 d . . . . .
H10G H 0.7030 0.7997 0.4971 0.026 Uiso 1 1 calc R . . . .
H10H H 0.7081 0.7766 0.5858 0.026 Uiso 1 1 calc R . . . .
C105 C 0.58176(13) 0.73851(12) 0.56886(14) 0.0224(4) Uani 1 1 d . . . . .
H10I H 0.6024 0.7637 0.6174 0.027 Uiso 1 1 calc R . . . .
H10J H 0.5915 0.6938 0.5826 0.027 Uiso 1 1 calc R . . . .
C106 C 0.50316(13) 0.74901(12) 0.54135(14) 0.0215(4) Uani 1 1 d . . . . .
H10K H 0.4809 0.7151 0.5041 0.026 Uiso 1 1 calc R . . . .
H10L H 0.4847 0.7472 0.5881 0.026 Uiso 1 1 calc R . . . .
C107 C 0.41021(13) 0.81061(12) 0.45477(15) 0.0217(4) Uani 1 1 d . . . . .
H10M H 0.3822 0.8023 0.4919 0.026 Uiso 1 1 calc R . . . .
H10N H 0.4018 0.7758 0.4157 0.026 Uiso 1 1 calc R . . . .
C108 C 0.38524(13) 0.87075(12) 0.41077(14) 0.0218(4) Uani 1 1 d . . . . .
C109 C 0.41705(12) 0.89405(11) 0.35557(13) 0.0194(4) Uani 1 1 d . . . . .
C110 C 0.39063(13) 0.95012(12) 0.31417(14) 0.0223(4) Uani 1 1 d . . . . .
C111 C 0.33093(14) 0.97779(12) 0.32371(15) 0.0256(5) Uani 1 1 d . . . . .
H111 H 0.3129 1.0144 0.2941 0.031 Uiso 1 1 calc R . . . .
C112 C 0.29711(13) 0.95259(13) 0.37605(16) 0.0263(5) Uani 1 1 d . . . . .
C113 C 0.32580(13) 0.90037(13) 0.42053(15) 0.0252(5) Uani 1 1 d . . . . .
H113 H 0.3047 0.8842 0.4586 0.030 Uiso 1 1 calc R . . . .
C114 C 0.22909(15) 0.97987(15) 0.38118(18) 0.0336(6) Uani 1 1 d . . . . .
H11A H 0.2338 1.0254 0.3883 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.2169 0.9614 0.4267 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.1925 0.9705 0.3319 0.050 Uiso 1 1 calc GR . . . .
C115 C 0.40711(17) 1.03020(13) 0.22770(17) 0.0328(6) Uani 1 1 d . . . . .
H11D H 0.3606 1.0262 0.1902 0.049 Uiso 1 1 calc GR . . . .
H11E H 0.4400 1.0429 0.1987 0.049 Uiso 1 1 calc GR . . . .
H11F H 0.4063 1.0619 0.2680 0.049 Uiso 1 1 calc GR . . . .
C116 C 0.62038(14) 0.93464(12) 0.44258(15) 0.0254(5) Uani 1 1 d . . . . .
H11G H 0.6403 0.9715 0.4757 0.030 Uiso 1 1 calc R . . . .
H11H H 0.5789 0.9491 0.4005 0.030 Uiso 1 1 calc R . . . .
C117 C 0.67304(13) 0.91056(12) 0.40335(14) 0.0233(5) Uani 1 1 d . . . . .
C118 C 0.65848(12) 0.85790(11) 0.35452(14) 0.0203(4) Uani 1 1 d . . . . .
C119 C 0.70669(12) 0.83806(13) 0.31437(15) 0.0238(5) Uani 1 1 d . . . . .
C120 C 0.76628(13) 0.87271(14) 0.32007(16) 0.0291(5) Uani 1 1 d . . . . .
H120 H 0.7983 0.8591 0.2928 0.035 Uiso 1 1 calc R . . . .
C121 C 0.77951(14) 0.92744(15) 0.36562(16) 0.0323(6) Uani 1 1 d . . . . .
C122 C 0.73407(15) 0.94506(13) 0.40807(16) 0.0302(6) Uani 1 1 d . . . . .
H122 H 0.7442 0.9812 0.4411 0.036 Uiso 1 1 calc R . . . .
C123 C 0.84132(17) 0.96730(19) 0.3647(2) 0.0460(9) Uani 1 1 d . . . . .
H12A H 0.8840 0.9426 0.3843 0.069 Uiso 1 1 calc GR . . . .
H12B H 0.8434 1.0039 0.3991 0.069 Uiso 1 1 calc GR . . . .
H12C H 0.8367 0.9812 0.3100 0.069 Uiso 1 1 calc GR . . . .
C124 C 0.73151(15) 0.76494(16) 0.22366(18) 0.0336(6) Uani 1 1 d . . . . .
H12D H 0.7369 0.7992 0.1886 0.050 Uiso 1 1 calc GR . . . .
H12E H 0.7105 0.7287 0.1912 0.050 Uiso 1 1 calc GR . . . .
H12F H 0.7772 0.7532 0.2589 0.050 Uiso 1 1 calc GR . . . .
C125 C 0.63342(12) 0.70139(11) 0.46381(14) 0.0199(4) Uani 1 1 d . . . . .
H12G H 0.6695 0.6769 0.5028 0.024 Uiso 1 1 calc R . . . .
H12H H 0.6540 0.7167 0.4222 0.024 Uiso 1 1 calc R . . . .
C126 C 0.57399(11) 0.65828(11) 0.42532(14) 0.0184(4) Uani 1 1 d . . . . .
C127 C 0.51441(12) 0.68075(10) 0.36916(14) 0.0172(4) Uani 1 1 d . . . . .
C128 C 0.46301(12) 0.63719(11) 0.32926(14) 0.0187(4) Uani 1 1 d . . . . .
C129 C 0.47229(12) 0.57360(11) 0.34396(15) 0.0224(4) Uani 1 1 d . . . . .
H129 H 0.4377 0.5450 0.3158 0.027 Uiso 1 1 calc R . . . .
C130 C 0.53215(13) 0.55099(12) 0.39986(16) 0.0234(4) Uani 1 1 d . . . . .
C131 C 0.58163(12) 0.59372(11) 0.43986(15) 0.0213(4) Uani 1 1 d . . . . .
H131 H 0.6221 0.5788 0.4784 0.026 Uiso 1 1 calc R . . . .
C132 C 0.54204(16) 0.48128(12) 0.4150(2) 0.0327(6) Uani 1 1 d . . . . .
H13A H 0.5164 0.4679 0.4521 0.049 Uiso 1 1 calc GR . . . .
H13B H 0.5916 0.4722 0.4381 0.049 Uiso 1 1 calc GR . . . .
H13C H 0.5246 0.4586 0.3645 0.049 Uiso 1 1 calc GR . . . .
C133 C 0.35464(14) 0.62359(13) 0.23072(17) 0.0284(5) Uani 1 1 d . . . . .
H13D H 0.3185 0.6481 0.1931 0.043 Uiso 1 1 calc GR . . . .
H13E H 0.3341 0.6003 0.2667 0.043 Uiso 1 1 calc GR . . . .
H13F H 0.3753 0.5940 0.2012 0.043 Uiso 1 1 calc GR . . . .
Cl Cl 0.40178(10) 0.79557(11) 0.70741(11) 0.0518(5) Uani 0.5 1 d D U . A -1
O51 O 0.4721(3) 0.8154(3) 0.7250(4) 0.0649(17) Uani 0.5 1 d D U . A -1
O52 O 0.4100(3) 0.7275(2) 0.7257(4) 0.0706(18) Uani 0.5 1 d D U . A -1
O53 O 0.3571(4) 0.8023(5) 0.6268(3) 0.140(5) Uani 0.5 1 d D U . A -1
O54 O 0.3676(3) 0.8247(2) 0.7574(3) 0.0418(11) Uani 0.5 1 d D U . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er Ni1 2.9459(12) 2_655 ?
Er Ni1 2.9459(12) . ?
Er O101 2.2336(17) 2_655 ?
Er O101 2.2337(17) . ?
Er O103 2.2334(18) 2_655 ?
Er O103 2.2334(18) . ?
Er O105 2.2384(17) . ?
Er O105 2.2384(17) 2_655 ?
Ni1 O101 2.0820(17) . ?
Ni1 O103 2.0386(18) . ?
Ni1 O105 2.0515(17) . ?
Ni1 N101 2.046(2) . ?
Ni1 N102 2.061(2) . ?
Ni1 N103 2.066(2) . ?
O101 C109 1.338(3) . ?
O102 C110 1.364(3) . ?
O102 C115 1.417(3) . ?
O103 C118 1.335(3) . ?
O104 C119 1.361(3) . ?
O104 C124 1.426(3) . ?
O105 C127 1.340(3) . ?
O106 C128 1.371(3) . ?
O106 C133 1.419(3) . ?
N101 C101 1.496(3) . ?
N101 C106 1.483(3) . ?
N101 C107 1.495(3) . ?
N102 C102 1.484(3) . ?
N102 C103 1.493(3) . ?
N102 C116 1.495(3) . ?
N103 C104 1.486(3) . ?
N103 C105 1.495(3) . ?
N103 C125 1.489(3) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.528(4) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.527(4) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.530(3) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C107 C108 1.506(3) . ?
C108 C109 1.393(3) . ?
C108 C113 1.404(3) . ?
C109 C110 1.420(3) . ?
C110 C111 1.389(4) . ?
C111 H111 0.9500 . ?
C111 C112 1.395(4) . ?
C112 C113 1.386(4) . ?
C112 C114 1.511(4) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C116 C117 1.507(4) . ?
C117 C118 1.391(4) . ?
C117 C122 1.412(3) . ?
C118 C119 1.414(4) . ?
C119 C120 1.386(3) . ?
C120 H120 0.9500 . ?
C120 C121 1.395(5) . ?
C121 C122 1.384(5) . ?
C121 C123 1.509(4) . ?
C122 H122 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C125 C126 1.505(3) . ?
C126 C127 1.398(3) . ?
C126 C131 1.401(3) . ?
C127 C128 1.416(3) . ?
C128 C129 1.383(3) . ?
C129 H129 0.9500 . ?
C129 C130 1.401(4) . ?
C130 C131 1.382(4) . ?
C130 C132 1.513(4) . ?
C131 H131 0.9500 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
Cl O51 1.421(5) . ?
Cl O52 1.485(6) . ?
Cl O53 1.446(6) . ?
Cl O54 1.404(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni1 Er Ni1 173.955(12) 2_655 . ?
O101 Er Ni1 130.52(5) 2_655 . ?
O101 Er Ni1 130.52(5) . 2_655 ?
O101 Er Ni1 44.83(5) 2_655 2_655 ?
O101 Er Ni1 44.83(5) . . ?
O101 Er O101 111.37(9) 2_655 . ?
O101 Er O105 75.12(7) 2_655 2_655 ?
O101 Er O105 164.02(6) . 2_655 ?
O101 Er O105 164.02(6) 2_655 . ?
O101 Er O105 75.12(7) . . ?
O103 Er Ni1 134.85(4) 2_655 . ?
O103 Er Ni1 43.72(4) . . ?
O103 Er Ni1 134.84(4) . 2_655 ?
O103 Er Ni1 43.72(4) 2_655 2_655 ?
O103 Er O101 74.79(7) 2_655 2_655 ?
O103 Er O101 94.29(7) 2_655 . ?
O103 Er O101 94.29(7) . 2_655 ?
O103 Er O101 74.80(7) . . ?
O103 Er O103 160.85(9) . 2_655 ?
O103 Er O105 72.91(6) . . ?
O103 Er O105 120.12(7) 2_655 . ?
O103 Er O105 72.91(6) 2_655 2_655 ?
O103 Er O105 120.11(7) . 2_655 ?
O105 Er Ni1 141.70(4) . 2_655 ?
O105 Er Ni1 44.04(4) . . ?
O105 Er Ni1 141.69(4) 2_655 . ?
O105 Er Ni1 44.04(5) 2_655 2_655 ?
O105 Er O105 102.65(9) . 2_655 ?
O101 Ni1 Er 49.15(5) . . ?
O103 Ni1 Er 49.21(5) . . ?
O103 Ni1 O101 82.35(7) . . ?
O103 Ni1 O105 81.03(7) . . ?
O103 Ni1 N101 174.34(8) . . ?
O103 Ni1 N102 92.75(8) . . ?
O103 Ni1 N103 98.97(8) . . ?
O105 Ni1 Er 49.33(5) . . ?
O105 Ni1 O101 82.52(7) . . ?
O105 Ni1 N102 173.59(8) . . ?
O105 Ni1 N103 93.06(8) . . ?
N101 Ni1 Er 127.01(6) . . ?
N101 Ni1 O101 92.06(8) . . ?
N101 Ni1 O105 99.17(8) . . ?
N101 Ni1 N102 87.17(9) . . ?
N101 Ni1 N103 86.68(9) . . ?
N102 Ni1 Er 126.96(6) . . ?
N102 Ni1 O101 98.28(8) . . ?
N102 Ni1 N103 86.33(8) . . ?
N103 Ni1 Er 128.68(6) . . ?
N103 Ni1 O101 175.16(7) . . ?
Ni1 O101 Er 86.02(7) . . ?
C109 O101 Er 140.35(14) . . ?
C109 O101 Ni1 124.84(14) . . ?
C110 O102 C115 116.7(2) . . ?
Ni1 O103 Er 87.07(7) . . ?
C118 O103 Er 139.69(15) . . ?
C118 O103 Ni1 125.18(15) . . ?
C119 O104 C124 117.0(2) . . ?
Ni1 O105 Er 86.62(7) . . ?
C127 O105 Er 139.41(15) . . ?
C127 O105 Ni1 125.04(14) . . ?
C128 O106 C133 116.7(2) . . ?
C101 N101 Ni1 107.72(15) . . ?
C106 N101 Ni1 103.67(14) . . ?
C106 N101 C101 112.71(19) . . ?
C106 N101 C107 109.13(19) . . ?
C107 N101 Ni1 110.41(15) . . ?
C107 N101 C101 112.80(19) . . ?
C102 N102 Ni1 102.51(15) . . ?
C102 N102 C103 112.30(19) . . ?
C102 N102 C116 110.2(2) . . ?
C103 N102 Ni1 108.46(15) . . ?
C103 N102 C116 112.6(2) . . ?
C116 N102 Ni1 110.26(15) . . ?
C104 N103 Ni1 103.76(14) . . ?
C104 N103 C105 112.00(19) . . ?
C104 N103 C125 109.41(19) . . ?
C105 N103 Ni1 107.89(15) . . ?
C125 N103 Ni1 110.67(14) . . ?
C125 N103 C105 112.74(19) . . ?
N101 C101 H10A 109.3 . . ?
N101 C101 H10B 109.3 . . ?
N101 C101 C102 111.7(2) . . ?
H10A C101 H10B 107.9 . . ?
C102 C101 H10A 109.3 . . ?
C102 C101 H10B 109.3 . . ?
N102 C102 C101 111.3(2) . . ?
N102 C102 H10C 109.4 . . ?
N102 C102 H10D 109.4 . . ?
C101 C102 H10C 109.4 . . ?
C101 C102 H10D 109.4 . . ?
H10C C102 H10D 108.0 . . ?
N102 C103 H10E 109.3 . . ?
N102 C103 H10F 109.3 . . ?
N102 C103 C104 111.47(19) . . ?
H10E C103 H10F 108.0 . . ?
C104 C103 H10E 109.3 . . ?
C104 C103 H10F 109.3 . . ?
N103 C104 C103 111.4(2) . . ?
N103 C104 H10G 109.4 . . ?
N103 C104 H10H 109.4 . . ?
C103 C104 H10G 109.4 . . ?
C103 C104 H10H 109.4 . . ?
H10G C104 H10H 108.0 . . ?
N103 C105 H10I 109.3 . . ?
N103 C105 H10J 109.3 . . ?
N103 C105 C106 111.42(19) . . ?
H10I C105 H10J 108.0 . . ?
C106 C105 H10I 109.3 . . ?
C106 C105 H10J 109.3 . . ?
N101 C106 C105 111.45(19) . . ?
N101 C106 H10K 109.3 . . ?
N101 C106 H10L 109.3 . . ?
C105 C106 H10K 109.3 . . ?
C105 C106 H10L 109.3 . . ?
H10K C106 H10L 108.0 . . ?
N101 C107 H10M 108.6 . . ?
N101 C107 H10N 108.6 . . ?
N101 C107 C108 114.5(2) . . ?
H10M C107 H10N 107.6 . . ?
C108 C107 H10M 108.6 . . ?
C108 C107 H10N 108.6 . . ?
C109 C108 C107 120.4(2) . . ?
C109 C108 C113 119.9(2) . . ?
C113 C108 C107 119.4(2) . . ?
O101 C109 C108 122.3(2) . . ?
O101 C109 C110 119.3(2) . . ?
C108 C109 C110 118.4(2) . . ?
O102 C110 C109 114.3(2) . . ?
O102 C110 C111 125.3(2) . . ?
C111 C110 C109 120.4(2) . . ?
C110 C111 H111 119.5 . . ?
C110 C111 C112 121.0(2) . . ?
C112 C111 H111 119.5 . . ?
C111 C112 C114 120.6(3) . . ?
C113 C112 C111 118.4(2) . . ?
C113 C112 C114 120.9(3) . . ?
C108 C113 H113 119.2 . . ?
C112 C113 C108 121.7(2) . . ?
C112 C113 H113 119.2 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O102 C115 H11D 109.5 . . ?
O102 C115 H11E 109.5 . . ?
O102 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
N102 C116 H11G 108.6 . . ?
N102 C116 H11H 108.6 . . ?
N102 C116 C117 114.8(2) . . ?
H11G C116 H11H 107.5 . . ?
C117 C116 H11G 108.6 . . ?
C117 C116 H11H 108.6 . . ?
C118 C117 C116 120.2(2) . . ?
C118 C117 C122 118.9(3) . . ?
C122 C117 C116 120.5(2) . . ?
O103 C118 C117 122.6(2) . . ?
O103 C118 C119 117.8(2) . . ?
C117 C118 C119 119.6(2) . . ?
O104 C119 C118 114.2(2) . . ?
O104 C119 C120 125.5(3) . . ?
C120 C119 C118 120.3(3) . . ?
C119 C120 H120 119.8 . . ?
C119 C120 C121 120.4(3) . . ?
C121 C120 H120 119.8 . . ?
C120 C121 C123 119.2(3) . . ?
C122 C121 C120 119.1(2) . . ?
C122 C121 C123 121.6(3) . . ?
C117 C122 H122 119.3 . . ?
C121 C122 C117 121.5(3) . . ?
C121 C122 H122 119.3 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
O104 C124 H12D 109.5 . . ?
O104 C124 H12E 109.5 . . ?
O104 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
N103 C125 H12G 108.5 . . ?
N103 C125 H12H 108.5 . . ?
N103 C125 C126 115.04(19) . . ?
H12G C125 H12H 107.5 . . ?
C126 C125 H12G 108.5 . . ?
C126 C125 H12H 108.5 . . ?
C127 C126 C125 121.0(2) . . ?
C127 C126 C131 119.5(2) . . ?
C131 C126 C125 119.2(2) . . ?
O105 C127 C126 123.1(2) . . ?
O105 C127 C128 118.3(2) . . ?
C126 C127 C128 118.6(2) . . ?
O106 C128 C127 113.4(2) . . ?
O106 C128 C129 125.8(2) . . ?
C129 C128 C127 120.8(2) . . ?
C128 C129 H129 119.7 . . ?
C128 C129 C130 120.7(2) . . ?
C130 C129 H129 119.7 . . ?
C129 C130 C132 120.3(2) . . ?
C131 C130 C129 118.4(2) . . ?
C131 C130 C132 121.3(2) . . ?
C126 C131 H131 119.0 . . ?
C130 C131 C126 122.1(2) . . ?
C130 C131 H131 119.0 . . ?
C130 C132 H13A 109.5 . . ?
C130 C132 H13B 109.5 . . ?
C130 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
O106 C133 H13D 109.5 . . ?
O106 C133 H13E 109.5 . . ?
O106 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
O51 Cl O52 101.6(4) . . ?
O51 Cl O53 118.9(5) . . ?
O53 Cl O52 107.9(5) . . ?
O54 Cl O51 111.6(4) . . ?
O54 Cl O52 110.1(3) . . ?
O54 Cl O53 106.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er O101 C109 C108 105.5(3) . . . . ?
Er O101 C109 C110 -76.0(3) . . . . ?
Er O103 C118 C117 107.2(3) . . . . ?
Er O103 C118 C119 -72.9(3) . . . . ?
Er O105 C127 C126 109.5(3) . . . . ?
Er O105 C127 C128 -70.3(3) . . . . ?
Ni1 O101 C109 C108 -29.5(3) . . . . ?
Ni1 O101 C109 C110 148.99(17) . . . . ?
Ni1 O103 C118 C117 -30.1(3) . . . . ?
Ni1 O103 C118 C119 149.83(17) . . . . ?
Ni1 O105 C127 C126 -25.6(3) . . . . ?
Ni1 O105 C127 C128 154.68(16) . . . . ?
Ni1 N101 C101 C102 18.8(2) . . . . ?
Ni1 N101 C106 C105 45.6(2) . . . . ?
Ni1 N101 C107 C108 -66.7(2) . . . . ?
Ni1 N102 C102 C101 46.2(2) . . . . ?
Ni1 N102 C103 C104 20.0(2) . . . . ?
Ni1 N102 C116 C117 -64.4(2) . . . . ?
Ni1 N103 C104 C103 44.9(2) . . . . ?
Ni1 N103 C105 C106 18.8(2) . . . . ?
Ni1 N103 C125 C126 -63.7(2) . . . . ?
O101 C109 C110 O102 -3.0(3) . . . . ?
O101 C109 C110 C111 176.0(2) . . . . ?
O102 C110 C111 C112 -178.8(2) . . . . ?
O103 C118 C119 O104 -2.0(3) . . . . ?
O103 C118 C119 C120 176.6(2) . . . . ?
O104 C119 C120 C121 178.5(2) . . . . ?
O105 C127 C128 O106 -0.6(3) . . . . ?
O105 C127 C128 C129 178.1(2) . . . . ?
O106 C128 C129 C130 179.8(2) . . . . ?
N101 C101 C102 N102 -45.5(3) . . . . ?
N101 C107 C108 C109 57.1(3) . . . . ?
N101 C107 C108 C113 -128.5(2) . . . . ?
N102 C103 C104 N103 -45.1(3) . . . . ?
N102 C116 C117 C118 57.0(3) . . . . ?
N102 C116 C117 C122 -130.4(2) . . . . ?
N103 C105 C106 N101 -44.7(3) . . . . ?
N103 C125 C126 C127 56.3(3) . . . . ?
N103 C125 C126 C131 -130.3(2) . . . . ?
C101 N101 C106 C105 -70.6(3) . . . . ?
C101 N101 C107 C108 53.9(3) . . . . ?
C102 N102 C103 C104 132.6(2) . . . . ?
C102 N102 C116 C117 -176.89(19) . . . . ?
C103 N102 C102 C101 -70.0(2) . . . . ?
C103 N102 C116 C117 56.9(3) . . . . ?
C104 N103 C105 C106 132.4(2) . . . . ?
C104 N103 C125 C126 -177.46(19) . . . . ?
C105 N103 C104 C103 -71.2(2) . . . . ?
C105 N103 C125 C126 57.2(3) . . . . ?
C106 N101 C101 C102 132.5(2) . . . . ?
C106 N101 C107 C108 180.0(2) . . . . ?
C107 N101 C101 C102 -103.3(2) . . . . ?
C107 N101 C106 C105 163.3(2) . . . . ?
C107 C108 C109 O101 -3.0(3) . . . . ?
C107 C108 C109 C110 178.5(2) . . . . ?
C107 C108 C113 C112 -174.1(2) . . . . ?
C108 C109 C110 O102 175.6(2) . . . . ?
C108 C109 C110 C111 -5.4(3) . . . . ?
C109 C108 C113 C112 0.4(4) . . . . ?
C109 C110 C111 C112 2.3(4) . . . . ?
C110 C111 C112 C113 2.2(4) . . . . ?
C110 C111 C112 C114 -175.1(2) . . . . ?
C111 C112 C113 C108 -3.6(4) . . . . ?
C113 C108 C109 O101 -177.4(2) . . . . ?
C113 C108 C109 C110 4.1(3) . . . . ?
C114 C112 C113 C108 173.7(2) . . . . ?
C115 O102 C110 C109 -175.2(2) . . . . ?
C115 O102 C110 C111 5.9(4) . . . . ?
C116 N102 C102 C101 163.56(19) . . . . ?
C116 N102 C103 C104 -102.3(2) . . . . ?
C116 C117 C118 O103 -3.8(3) . . . . ?
C116 C117 C118 C119 176.3(2) . . . . ?
C116 C117 C122 C121 -173.0(2) . . . . ?
C117 C118 C119 O104 178.0(2) . . . . ?
C117 C118 C119 C120 -3.5(4) . . . . ?
C118 C117 C122 C121 -0.3(4) . . . . ?
C118 C119 C120 C121 0.2(4) . . . . ?
C119 C120 C121 C122 3.1(4) . . . . ?
C119 C120 C121 C123 -174.5(3) . . . . ?
C120 C121 C122 C117 -3.0(4) . . . . ?
C122 C117 C118 O103 -176.5(2) . . . . ?
C122 C117 C118 C119 3.5(3) . . . . ?
C123 C121 C122 C117 174.4(3) . . . . ?
C124 O104 C119 C118 175.4(2) . . . . ?
C124 O104 C119 C120 -3.1(4) . . . . ?
C125 N103 C104 C103 163.02(19) . . . . ?
C125 N103 C105 C106 -103.7(2) . . . . ?
C125 C126 C127 O105 -5.7(4) . . . . ?
C125 C126 C127 C128 174.0(2) . . . . ?
C125 C126 C131 C130 -172.9(2) . . . . ?
C126 C127 C128 O106 179.6(2) . . . . ?
C126 C127 C128 C129 -1.6(3) . . . . ?
C127 C126 C131 C130 0.5(4) . . . . ?
C127 C128 C129 C130 1.3(4) . . . . ?
C128 C129 C130 C131 0.0(4) . . . . ?
C128 C129 C130 C132 -179.5(2) . . . . ?
C129 C130 C131 C126 -0.9(4) . . . . ?
C131 C126 C127 O105 -179.0(2) . . . . ?
C131 C126 C127 C128 0.7(3) . . . . ?
C132 C130 C131 C126 178.6(2) . . . . ?
C133 O106 C128 C127 177.0(2) . . . . ?
C133 O106 C128 C129 -1.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co_mg71_sq
_database_code_depnum_ccdc_archive 'CCDC 1458685'
_audit_update_record             
;
2016-04-04 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_audit_creation_date             
;
'Mon Nov 24 14:27:26 2014'
;

_audit_block_code                co_mg71
_audit_block_refno               2225
_audit_block_usercomment         'MG428, plate, colourless'


# start Validation Reply Form
_vrf_PLAT924_co_mg71_sq          
;
PROBLEM: The Reported and Calculated Rho(min) Differ by .       2.05 eA-3  
RESPONSE: see _platon_squeeze_
;
# end Validation Reply Form



_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C66 H84 N6 Ni2 O12 Tm, Cl O4, 2(C H2 Cl2)'
_chemical_formula_sum            'C68 H88 Cl5 N6 Ni2 O16 Tm'
_chemical_formula_weight         1709.04
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C68 H88 Cl5 N6 O16 Ni2 Tm C6H14'
_chemical_oxdiff_usercomment     'MG428, plate, colourless'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -8.0393 4.1821 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .

_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   20.3567(4)
_cell_length_b                   23.5628(3)
_cell_length_c                   18.0810(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.335(2)
_cell_angle_gamma                90
_cell_volume                     7772.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48936
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      70.5140
_cell_measurement_theta_min      4.4520
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.547
_exptl_absorpt_coefficient_mu    4.739
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            210562
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.051
_diffrn_reflns_theta_min         3.752
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -67.00   17.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega   42.00   70.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega   39.00   68.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega  -43.00    5.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega  -15.00   52.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 67

#__ type_ start__ end____ width___ exp.time_
  6 omega   16.00   41.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -20.00   28.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
  8 omega   77.00  124.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
  9 omega   24.00   97.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  150.0000 73

#__ type_ start__ end____ width___ exp.time_
 10 omega  -17.00   77.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
 11 omega  -11.00   70.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   30.0000 81

#__ type_ start__ end____ width___ exp.time_
 12 omega   24.00   54.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
 13 omega   24.00   59.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
 14 omega   57.00   87.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
 15 omega   80.00  119.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 16 omega   24.00   59.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
 17 omega   27.00   67.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
 18 omega   24.00   50.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   24.00  114.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 20 omega   25.00   70.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
 21 omega   73.00  112.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
 22 omega   25.00   50.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   24.00  118.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
 24 omega   27.00   64.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   73.0000  -59.0078 37

#__ type_ start__ end____ width___ exp.time_
 25 omega   30.00  118.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -135.0000  -37.0000 88

#__ type_ start__ end____ width___ exp.time_
 26 omega   24.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
 27 omega   78.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   73.0000  -59.0078 45

#__ type_ start__ end____ width___ exp.time_
 28 omega    1.00   53.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 29 omega   24.00   56.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
 30 omega   46.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 65

#__ type_ start__ end____ width___ exp.time_
 31 omega   85.00  164.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
 32 omega  108.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 70

#__ type_ start__ end____ width___ exp.time_
 33 omega   78.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega  112.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
 35 omega   78.00  110.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
 36 omega   78.00  142.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -141.2729 64

#__ type_ start__ end____ width___ exp.time_
 37 omega   82.00  114.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 38 omega   85.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   79.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 40 omega   38.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   30.0000 66

#__ type_ start__ end____ width___ exp.time_
 41 omega   36.00  146.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -92.0000   30.0000 110

#__ type_ start__ end____ width___ exp.time_
 42 omega   80.00  106.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   74.0000  139.3336 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   79.00  173.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   76.0000   45.3599 94

#__ type_ start__ end____ width___ exp.time_
 44 omega   78.00  166.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
 45 omega  138.00  165.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   76.0000   12.5155 27

#__ type_ start__ end____ width___ exp.time_
 46 omega   79.00  106.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 47 omega   79.00  106.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   76.0000   12.5155 27

#__ type_ start__ end____ width___ exp.time_
 48 omega   83.00  109.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   69.0000  -74.4128 26

#__ type_ start__ end____ width___ exp.time_
 49 omega   86.00  111.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 50 omega  110.00  169.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
 51 omega   78.00  106.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
 52 omega   85.00  174.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000    0.0000 89

#__ type_ start__ end____ width___ exp.time_
 53 omega   78.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 54 omega   82.00  108.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 55 omega   78.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 56 omega  117.00  145.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   72.0000   76.0675 28

#__ type_ start__ end____ width___ exp.time_
 57 omega   85.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
 58 omega   78.00  104.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 59 omega   78.00  138.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
 60 omega   70.00  113.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
 61 omega   39.00  102.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -150.0000 63

#__ type_ start__ end____ width___ exp.time_
 62 omega   85.00  175.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
 63 omega   36.00  124.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -92.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
 64 omega   78.00  176.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
 65 omega   81.00  115.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   72.0000   76.0675 34

#__ type_ start__ end____ width___ exp.time_
 66 omega   79.00  156.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   75.0000  -24.8508 77

#__ type_ start__ end____ width___ exp.time_
 67 omega  -21.00   69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
 68 omega  -44.00   73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  -90.0000 117

#__ type_ start__ end____ width___ exp.time_
 69 omega  -72.00   26.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  -60.0000 98

#__ type_ start__ end____ width___ exp.time_
 70 omega  -21.00   69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
 71 omega  -73.00   44.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000  -30.0000 117

#__ type_ start__ end____ width___ exp.time_
 72 omega  -18.00   80.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
 73 omega   33.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
 74 omega    1.00   96.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 75 omega   33.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
 76 omega   24.00  124.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
 77 omega   23.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
 78 omega   23.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
 79 omega  -18.00   80.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
 80 omega   33.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
 81 omega  -15.00   75.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
 82 omega   24.00  124.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
 83 omega  -18.00   80.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
 84 omega   24.00  124.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
 85 omega   33.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
 86 omega   26.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   73.0000  -59.0078 97

#__ type_ start__ end____ width___ exp.time_
 87 omega  -18.00   80.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
 88 omega   24.00  124.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
 89 omega   24.00  124.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
 90 omega   24.00  124.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
 91 omega   24.00  124.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
 92 omega   41.00  131.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -64.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
 93 omega  100.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
 94 omega  100.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 95 omega   35.00   94.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 59

#__ type_ start__ end____ width___ exp.time_
 96 omega   74.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000  -30.0000 104

#__ type_ start__ end____ width___ exp.time_
 97 omega  100.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 98 omega   85.00  110.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   64.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 99 omega   86.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
100 omega   36.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 80

#__ type_ start__ end____ width___ exp.time_
101 omega   86.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
102 omega   78.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 100

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0841708000
_diffrn_orient_matrix_UB_12      -0.0027598000
_diffrn_orient_matrix_UB_13      0.0362641000
_diffrn_orient_matrix_UB_21      -0.0067618000
_diffrn_orient_matrix_UB_22      -0.0359834000
_diffrn_orient_matrix_UB_23      -0.0741878000
_diffrn_orient_matrix_UB_31      -0.0001836000
_diffrn_orient_matrix_UB_32      0.0545105000
_diffrn_orient_matrix_UB_33      -0.0471407000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12731
_reflns_number_total             14914
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file,
 see _platon_squeeze_.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         2.044
_refine_diff_density_min         -2.051
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         14914
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0771P)²+24.8211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1515
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C81-Cl11 \\sim C81-Cl12 \\sim C82-Cl21 \\sim C82-Cl22
 with sigma of 0.01
 Cl11-Cl12 \\sim Cl21-Cl22
 with sigma of 0.02
 Cl1-O11 \\sim Cl1-O12 \\sim Cl1-O13 \\sim Cl1-O14
 with sigma of 0.01
 O11-O12 \\sim O11-O13 \\sim O11-O14 \\sim O12-O13 \\sim O12-O14 \\sim O13-O14
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C116(H11G,H11H), C125(H12G,H12H),
 C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C205(H20I,
 H20J), C206(H20K,H20L), C207(H20M,H20N), C216(H21G,H21H), C225(H22G,H22H),
 C81(H81A,H81B), C82(H82A,H82B)
3.b Aromatic/amide H refined with riding coordinates:
 C111(H111), C113(H113), C120(H120), C122(H122), C129(H129), C131(H131),
 C211(H211), C213(H213), C220(H220), C222(H222), C229(H229), C231(H231)
3.c Idealised Me refined as rotating group:
 C114(H11A,H11B,H11C), C115(H11D,H11E,H11F), C123(H12A,H12B,H12C), C124(H12D,
 H12E,H12F), C132(H13A,H13B,H13C), C133(H13D,H13E,H13F), C214(H21A,H21B,H21C),
 C215(H21D,H21E,H21F), C223(H22A,H22B,H22C), C224(H22D,H22E,H22F), C232(H23A,
 H23B,H23C), C233(H23D,H23E,H23F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Tm Tm 0.72791(2) 0.58819(2) 0.29920(2) 0.02321(9) Uani 1 1 d . . . . .
Ni1 Ni 0.74508(4) 0.59895(3) 0.46984(4) 0.02304(17) Uani 1 1 d . . . . .
Ni2 Ni 0.70140(4) 0.57665(3) 0.12582(4) 0.02036(16) Uani 1 1 d . . . . .
O101 O 0.72322(18) 0.52833(14) 0.39191(18) 0.0270(7) Uani 1 1 d . . . . .
O102 O 0.6348(2) 0.44973(15) 0.2974(2) 0.0364(8) Uani 1 1 d . . . . .
O103 O 0.67209(18) 0.63637(14) 0.36011(19) 0.0283(7) Uani 1 1 d . . . . .
O104 O 0.6333(2) 0.73006(15) 0.2718(2) 0.0377(8) Uani 1 1 d . . . . .
O105 O 0.81549(17) 0.61690(13) 0.42045(19) 0.0251(6) Uani 1 1 d . . . . .
O106 O 0.92658(18) 0.59468(14) 0.3919(2) 0.0290(7) Uani 1 1 d . . . . .
O201 O 0.76266(17) 0.63475(13) 0.21418(18) 0.0254(7) Uani 1 1 d . . . . .
O202 O 0.7940(2) 0.73265(15) 0.2899(2) 0.0384(8) Uani 1 1 d . . . . .
O203 O 0.74777(17) 0.52158(13) 0.22417(18) 0.0237(6) Uani 1 1 d . . . . .
O204 O 0.86338(18) 0.46984(14) 0.33378(19) 0.0318(7) Uani 1 1 d . . . . .
O205 O 0.62981(17) 0.58795(14) 0.17656(19) 0.0264(7) Uani 1 1 d . . . . .
O206 O 0.52702(19) 0.55343(18) 0.2161(2) 0.0396(9) Uani 1 1 d . . . . .
N101 N 0.8122(2) 0.55087(17) 0.5706(2) 0.0268(8) Uani 1 1 d . . . . .
N102 N 0.6650(2) 0.58874(17) 0.5086(2) 0.0291(9) Uani 1 1 d . . . . .
N103 N 0.7795(2) 0.66708(17) 0.5504(2) 0.0286(8) Uani 1 1 d . . . . .
N201 N 0.7770(2) 0.57185(17) 0.0793(2) 0.0259(8) Uani 1 1 d . . . . .
N202 N 0.64601(19) 0.51319(16) 0.0438(2) 0.0220(7) Uani 1 1 d . . . . .
N203 N 0.6441(2) 0.63282(16) 0.0312(2) 0.0252(8) Uani 1 1 d . . . . .
C101 C 0.7664(3) 0.5293(2) 0.6106(3) 0.0334(11) Uani 1 1 d . . . . .
H10A H 0.7762 0.5523 0.6603 0.040 Uiso 1 1 calc R . . . .
H10B H 0.7800 0.4895 0.6284 0.040 Uiso 1 1 calc R . . . .
C102 C 0.6846(3) 0.5323(2) 0.5510(3) 0.0323(11) Uani 1 1 d . . . . .
H10C H 0.6723 0.5019 0.5092 0.039 Uiso 1 1 calc R . . . .
H10D H 0.6555 0.5260 0.5819 0.039 Uiso 1 1 calc R . . . .
C103 C 0.6703(3) 0.6355(2) 0.5670(3) 0.0353(11) Uani 1 1 d . . . . .
H10E H 0.6962 0.6216 0.6245 0.042 Uiso 1 1 calc R . . . .
H10F H 0.6205 0.6477 0.5570 0.042 Uiso 1 1 calc R . . . .
C104 C 0.7120(3) 0.6862(2) 0.5552(3) 0.0343(11) Uani 1 1 d . . . . .
H10G H 0.6799 0.7065 0.5038 0.041 Uiso 1 1 calc R . . . .
H10H H 0.7252 0.7129 0.6019 0.041 Uiso 1 1 calc R . . . .
C105 C 0.8365(3) 0.6474(2) 0.6323(3) 0.0362(12) Uani 1 1 d . . . . .
H10I H 0.8143 0.6430 0.6708 0.043 Uiso 1 1 calc R . . . .
H10J H 0.8758 0.6763 0.6554 0.043 Uiso 1 1 calc R . . . .
C106 C 0.8691(3) 0.5911(2) 0.6239(3) 0.0322(11) Uani 1 1 d . . . . .
H10K H 0.9041 0.5980 0.6005 0.039 Uiso 1 1 calc R . . . .
H10L H 0.8967 0.5741 0.6793 0.039 Uiso 1 1 calc R . . . .
C107 C 0.8483(3) 0.5049(2) 0.5462(3) 0.0284(10) Uani 1 1 d . . . . .
H10M H 0.8856 0.4866 0.5967 0.034 Uiso 1 1 calc R . . . .
H10N H 0.8742 0.5219 0.5164 0.034 Uiso 1 1 calc R . . . .
C108 C 0.7964(3) 0.4601(2) 0.4924(3) 0.0266(9) Uani 1 1 d . . . . .
C109 C 0.7385(2) 0.47432(19) 0.4172(3) 0.0249(9) Uani 1 1 d . . . . .
C110 C 0.6931(3) 0.4308(2) 0.3680(3) 0.0299(10) Uani 1 1 d . . . . .
C111 C 0.7087(3) 0.3743(2) 0.3915(4) 0.0375(12) Uani 1 1 d . . . . .
H111 H 0.6789 0.3452 0.3559 0.045 Uiso 1 1 calc R . . . .
C112 C 0.7668(3) 0.3597(2) 0.4658(4) 0.0399(12) Uani 1 1 d . . . . .
C113 C 0.8097(3) 0.4026(2) 0.5163(4) 0.0354(11) Uani 1 1 d . . . . .
H113 H 0.8489 0.3932 0.5681 0.043 Uiso 1 1 calc R . . . .
C114 C 0.7835(4) 0.2990(3) 0.4932(5) 0.0598(18) Uani 1 1 d . . . . .
H11A H 0.7511 0.2865 0.5171 0.090 Uiso 1 1 calc GR . . . .
H11B H 0.8346 0.2958 0.5346 0.090 Uiso 1 1 calc GR . . . .
H11C H 0.7755 0.2751 0.4456 0.090 Uiso 1 1 calc GR . . . .
C115 C 0.5850(4) 0.4084(3) 0.2453(4) 0.0487(15) Uani 1 1 d . . . . .
H11D H 0.5463 0.4273 0.1974 0.073 Uiso 1 1 calc GR . . . .
H11E H 0.5630 0.3880 0.2760 0.073 Uiso 1 1 calc GR . . . .
H11F H 0.6112 0.3816 0.2266 0.073 Uiso 1 1 calc GR . . . .
C116 C 0.5917(3) 0.5857(2) 0.4363(3) 0.0333(11) Uani 1 1 d . . . . .
H11G H 0.5548 0.5750 0.4555 0.040 Uiso 1 1 calc R . . . .
H11H H 0.5924 0.5554 0.3986 0.040 Uiso 1 1 calc R . . . .
C117 C 0.5690(3) 0.6407(2) 0.3893(3) 0.0307(10) Uani 1 1 d . . . . .
C118 C 0.6110(3) 0.6623(2) 0.3514(3) 0.0277(10) Uani 1 1 d . . . . .
C119 C 0.5883(3) 0.7132(2) 0.3056(3) 0.0319(10) Uani 1 1 d . . . . .
C120 C 0.5259(3) 0.7408(2) 0.2976(3) 0.0368(12) Uani 1 1 d . . . . .
H120 H 0.5111 0.7747 0.2660 0.044 Uiso 1 1 calc R . . . .
C121 C 0.4840(3) 0.7197(2) 0.3351(3) 0.0389(12) Uani 1 1 d . . . . .
C122 C 0.5063(3) 0.6701(2) 0.3805(3) 0.0370(12) Uani 1 1 d . . . . .
H122 H 0.4782 0.6555 0.4064 0.044 Uiso 1 1 calc R . . . .
C123 C 0.4151(3) 0.7506(3) 0.3250(4) 0.0521(16) Uani 1 1 d . . . . .
H12A H 0.4279 0.7890 0.3477 0.078 Uiso 1 1 calc GR . . . .
H12B H 0.3922 0.7299 0.3545 0.078 Uiso 1 1 calc GR . . . .
H12C H 0.3807 0.7529 0.2663 0.078 Uiso 1 1 calc GR . . . .
C124 C 0.6119(3) 0.7793(2) 0.2210(3) 0.0423(13) Uani 1 1 d . . . . .
H12D H 0.5644 0.7726 0.1736 0.063 Uiso 1 1 calc GR . . . .
H12E H 0.6488 0.7877 0.2015 0.063 Uiso 1 1 calc GR . . . .
H12F H 0.6079 0.8116 0.2530 0.063 Uiso 1 1 calc GR . . . .
C125 C 0.8078(3) 0.7133(2) 0.5157(3) 0.0339(11) Uani 1 1 d . . . . .
H12G H 0.8199 0.7466 0.5527 0.041 Uiso 1 1 calc R . . . .
H12H H 0.7684 0.7247 0.4614 0.041 Uiso 1 1 calc R . . . .
C126 C 0.8744(3) 0.6971(2) 0.5049(3) 0.0292(10) Uani 1 1 d . . . . .
C127 C 0.8732(2) 0.65137(19) 0.4549(3) 0.0249(9) Uani 1 1 d . . . . .
C128 C 0.9347(3) 0.64085(19) 0.4410(3) 0.0252(9) Uani 1 1 d . . . . .
C129 C 0.9956(3) 0.6752(2) 0.4750(3) 0.0283(10) Uani 1 1 d . . . . .
H129 H 1.0365 0.6675 0.4645 0.034 Uiso 1 1 calc R . . . .
C130 C 0.9980(3) 0.7213(2) 0.5251(3) 0.0353(11) Uani 1 1 d . . . . .
C131 C 0.9376(3) 0.7313(2) 0.5396(3) 0.0340(11) Uani 1 1 d . . . . .
H131 H 0.9390 0.7621 0.5741 0.041 Uiso 1 1 calc R . . . .
C132 C 1.0642(3) 0.7600(3) 0.5611(4) 0.0506(15) Uani 1 1 d . . . . .
H13A H 1.1075 0.7380 0.5969 0.076 Uiso 1 1 calc GR . . . .
H13B H 1.0557 0.7901 0.5934 0.076 Uiso 1 1 calc GR . . . .
H13C H 1.0721 0.7771 0.5163 0.076 Uiso 1 1 calc GR . . . .
C133 C 0.9849(3) 0.5821(2) 0.3720(3) 0.0330(11) Uani 1 1 d . . . . .
H13D H 0.9712 0.5500 0.3338 0.050 Uiso 1 1 calc GR . . . .
H13E H 1.0288 0.5725 0.4225 0.050 Uiso 1 1 calc GR . . . .
H13F H 0.9950 0.6153 0.3460 0.050 Uiso 1 1 calc GR . . . .
C201 C 0.7705(3) 0.5119(2) 0.0494(3) 0.0276(10) Uani 1 1 d . . . . .
H20A H 0.7943 0.4861 0.0972 0.033 Uiso 1 1 calc R . . . .
H20B H 0.7960 0.5079 0.0141 0.033 Uiso 1 1 calc R . . . .
C202 C 0.6901(2) 0.4953(2) 0.0002(3) 0.0255(9) Uani 1 1 d . . . . .
H20C H 0.6701 0.5134 -0.0549 0.031 Uiso 1 1 calc R . . . .
H20D H 0.6864 0.4536 -0.0078 0.031 Uiso 1 1 calc R . . . .
C203 C 0.5766(2) 0.5413(2) -0.0129(3) 0.0246(9) Uani 1 1 d . . . . .
H20E H 0.5448 0.5456 0.0152 0.030 Uiso 1 1 calc R . . . .
H20F H 0.5505 0.5171 -0.0621 0.030 Uiso 1 1 calc R . . . .
C204 C 0.5904(3) 0.5997(2) -0.0403(3) 0.0260(9) Uani 1 1 d . . . . .
H20G H 0.6095 0.5949 -0.0817 0.031 Uiso 1 1 calc R . . . .
H20H H 0.5436 0.6208 -0.0667 0.031 Uiso 1 1 calc R . . . .
C205 C 0.7033(3) 0.6582(2) 0.0145(3) 0.0299(10) Uani 1 1 d . . . . .
H20I H 0.7312 0.6859 0.0585 0.036 Uiso 1 1 calc R . . . .
H20J H 0.6809 0.6790 -0.0386 0.036 Uiso 1 1 calc R . . . .
C206 C 0.7556(3) 0.6134(2) 0.0107(3) 0.0314(11) Uani 1 1 d . . . . .
H20K H 0.7317 0.5930 -0.0426 0.038 Uiso 1 1 calc R . . . .
H20L H 0.8001 0.6322 0.0134 0.038 Uiso 1 1 calc R . . . .
C207 C 0.8523(2) 0.5815(2) 0.1464(3) 0.0279(10) Uani 1 1 d . . . . .
H20M H 0.8878 0.5747 0.1237 0.033 Uiso 1 1 calc R . . . .
H20N H 0.8620 0.5529 0.1901 0.033 Uiso 1 1 calc R . . . .
C208 C 0.8668(3) 0.6389(2) 0.1853(3) 0.0280(10) Uani 1 1 d . . . . .
C209 C 0.8223(2) 0.6612(2) 0.2193(3) 0.0258(9) Uani 1 1 d . . . . .
C210 C 0.8424(3) 0.7138(2) 0.2616(3) 0.0309(11) Uani 1 1 d . . . . .
C211 C 0.9069(3) 0.7405(2) 0.2742(3) 0.0368(12) Uani 1 1 d . . . . .
H211 H 0.9207 0.7747 0.3052 0.044 Uiso 1 1 calc R . . . .
C212 C 0.9520(3) 0.7178(2) 0.2421(3) 0.0383(12) Uani 1 1 d . . . . .
C213 C 0.9309(3) 0.6683(2) 0.1970(3) 0.0352(11) Uani 1 1 d . . . . .
H213 H 0.9605 0.6535 0.1730 0.042 Uiso 1 1 calc R . . . .
C214 C 1.0237(3) 0.7463(3) 0.2598(4) 0.0520(16) Uani 1 1 d . . . . .
H21A H 1.0142 0.7829 0.2313 0.078 Uiso 1 1 calc GR . . . .
H21B H 1.0520 0.7221 0.2402 0.078 Uiso 1 1 calc GR . . . .
H21C H 1.0517 0.7523 0.3193 0.078 Uiso 1 1 calc GR . . . .
C215 C 0.8104(4) 0.7847(2) 0.3341(4) 0.0483(15) Uani 1 1 d . . . . .
H21D H 0.8108 0.8156 0.2979 0.073 Uiso 1 1 calc GR . . . .
H21E H 0.8587 0.7821 0.3818 0.073 Uiso 1 1 calc GR . . . .
H21F H 0.7732 0.7925 0.3532 0.073 Uiso 1 1 calc GR . . . .
C216 C 0.6304(2) 0.46506(19) 0.0878(3) 0.0247(9) Uani 1 1 d . . . . .
H21G H 0.5988 0.4370 0.0465 0.030 Uiso 1 1 calc R . . . .
H21H H 0.6027 0.4798 0.1170 0.030 Uiso 1 1 calc R . . . .
C217 C 0.6987(2) 0.4354(2) 0.1495(3) 0.0255(9) Uani 1 1 d . . . . .
C218 C 0.7515(2) 0.46577(19) 0.2149(3) 0.0233(9) Uani 1 1 d . . . . .
C219 C 0.8134(2) 0.4363(2) 0.2734(3) 0.0265(9) Uani 1 1 d . . . . .
C220 C 0.8202(3) 0.3780(2) 0.2664(3) 0.0311(10) Uani 1 1 d . . . . .
H220 H 0.8619 0.3588 0.3061 0.037 Uiso 1 1 calc R . . . .
C221 C 0.7663(3) 0.3474(2) 0.2016(3) 0.0330(11) Uani 1 1 d . . . . .
C222 C 0.7064(3) 0.3767(2) 0.1434(3) 0.0301(10) Uani 1 1 d . . . . .
H222 H 0.6699 0.3566 0.0986 0.036 Uiso 1 1 calc R . . . .
C223 C 0.7742(3) 0.2843(2) 0.1958(4) 0.0453(14) Uani 1 1 d . . . . .
H22A H 0.8153 0.2763 0.1831 0.068 Uiso 1 1 calc GR . . . .
H22B H 0.7290 0.2688 0.1519 0.068 Uiso 1 1 calc GR . . . .
H22C H 0.7833 0.2666 0.2485 0.068 Uiso 1 1 calc GR . . . .
C224 C 0.9229(3) 0.4423(2) 0.3988(3) 0.0384(12) Uani 1 1 d . . . . .
H22D H 0.9533 0.4234 0.3768 0.058 Uiso 1 1 calc GR . . . .
H22E H 0.9041 0.4142 0.4245 0.058 Uiso 1 1 calc GR . . . .
H22F H 0.9525 0.4705 0.4401 0.058 Uiso 1 1 calc GR . . . .
C225 C 0.6099(3) 0.6777(2) 0.0601(3) 0.0312(10) Uani 1 1 d . . . . .
H22G H 0.5884 0.7067 0.0162 0.037 Uiso 1 1 calc R . . . .
H22H H 0.6487 0.6964 0.1090 0.037 Uiso 1 1 calc R . . . .
C226 C 0.5511(3) 0.6572(2) 0.0826(3) 0.0310(10) Uani 1 1 d . . . . .
C227 C 0.5653(2) 0.6145(2) 0.1407(3) 0.0283(10) Uani 1 1 d . . . . .
C228 C 0.5096(3) 0.5981(2) 0.1633(3) 0.0345(11) Uani 1 1 d . . . . .
C229 C 0.4438(3) 0.6271(3) 0.1318(3) 0.0466(15) Uani 1 1 d . . . . .
H229 H 0.4072 0.6163 0.1482 0.056 Uiso 1 1 calc R . . . .
C230 C 0.4301(3) 0.6715(3) 0.0769(4) 0.0541(18) Uani 1 1 d . . . . .
C231 C 0.4830(3) 0.6855(3) 0.0505(3) 0.0450(14) Uani 1 1 d . . . . .
H231 H 0.4730 0.7146 0.0104 0.054 Uiso 1 1 calc R . . . .
C232 C 0.3609(4) 0.7062(4) 0.0489(4) 0.083(3) Uani 1 1 d . . . . .
H23A H 0.3194 0.6810 0.0386 0.125 Uiso 1 1 calc GR . . . .
H23B H 0.3521 0.7264 -0.0020 0.125 Uiso 1 1 calc GR . . . .
H23C H 0.3662 0.7336 0.0919 0.125 Uiso 1 1 calc GR . . . .
C233 C 0.4726(3) 0.5353(3) 0.2401(4) 0.0518(17) Uani 1 1 d . . . . .
H23D H 0.4287 0.5233 0.1912 0.078 Uiso 1 1 calc GR . . . .
H23E H 0.4601 0.5668 0.2670 0.078 Uiso 1 1 calc GR . . . .
H23F H 0.4915 0.5034 0.2786 0.078 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.30633(10) 0.45090(6) 0.21575(8) 0.0508(4) Uani 1 1 d D . . . .
O11 O 0.2582(3) 0.4138(2) 0.2311(3) 0.0692(15) Uani 1 1 d D . . . .
O12 O 0.3534(3) 0.4190(2) 0.1919(3) 0.0641(13) Uani 1 1 d D . . . .
O13 O 0.3497(3) 0.4829(2) 0.2889(3) 0.0789(17) Uani 1 1 d D . . . .
O14 O 0.2633(3) 0.4894(2) 0.1505(3) 0.0754(16) Uani 1 1 d D . . . .
Cl11 Cl 0.7196(3) 0.12580(14) 0.1631(3) 0.1603(17) Uani 1 1 d D . . . .
Cl12 Cl 0.7551(3) 0.15499(18) 0.3335(3) 0.1587(15) Uani 1 1 d D . . . .
C81 C 0.6953(7) 0.1166(6) 0.2460(5) 0.151(6) Uani 1 1 d D . . . .
H81A H 0.6444 0.1298 0.2285 0.182 Uiso 1 1 calc R . . . .
H81B H 0.6976 0.0758 0.2600 0.182 Uiso 1 1 calc R . . . .
Cl21 Cl 0.5711(4) 0.3281(2) 0.4612(4) 0.244(3) Uani 1 1 d D . . . .
Cl22 Cl 0.5035(3) 0.4316(3) 0.4139(3) 0.200(2) Uani 1 1 d D . . . .
C82 C 0.5884(7) 0.4010(4) 0.4847(12) 0.277(16) Uani 1 1 d D . . . .
H82A H 0.6297 0.4147 0.4746 0.332 Uiso 1 1 calc R . . . .
H82B H 0.5988 0.4091 0.5426 0.332 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tm Ni1 2.9579(7) . ?
Tm Ni2 2.9481(7) . ?
Tm O101 2.225(3) . ?
Tm O103 2.214(3) . ?
Tm O105 2.230(3) . ?
Tm O201 2.243(3) . ?
Tm O203 2.226(3) . ?
Tm O205 2.231(3) . ?
Ni1 O101 2.097(3) . ?
Ni1 O103 2.075(3) . ?
Ni1 O105 2.041(3) . ?
Ni1 N101 2.063(4) . ?
Ni1 N102 2.054(4) . ?
Ni1 N103 2.069(4) . ?
Ni2 O201 2.053(3) . ?
Ni2 O203 2.061(3) . ?
Ni2 O205 2.055(3) . ?
Ni2 N201 2.058(4) . ?
Ni2 N202 2.055(4) . ?
Ni2 N203 2.067(4) . ?
O101 C109 1.342(6) . ?
O102 C110 1.376(6) . ?
O102 C115 1.419(6) . ?
O103 C118 1.330(5) . ?
O104 C119 1.368(6) . ?
O104 C124 1.424(6) . ?
O105 C127 1.334(5) . ?
O106 C128 1.367(6) . ?
O106 C133 1.415(6) . ?
O201 C209 1.331(5) . ?
O202 C210 1.370(6) . ?
O202 C215 1.422(6) . ?
O203 C218 1.332(5) . ?
O204 C219 1.366(6) . ?
O204 C224 1.416(6) . ?
O205 C227 1.335(5) . ?
O206 C228 1.358(7) . ?
O206 C233 1.423(6) . ?
N101 C101 1.501(6) . ?
N101 C106 1.478(6) . ?
N101 C107 1.482(6) . ?
N102 C102 1.497(6) . ?
N102 C103 1.497(6) . ?
N102 C116 1.487(7) . ?
N103 C104 1.485(6) . ?
N103 C105 1.493(6) . ?
N103 C125 1.493(6) . ?
N201 C201 1.498(6) . ?
N201 C206 1.486(6) . ?
N201 C207 1.491(6) . ?
N202 C202 1.495(5) . ?
N202 C203 1.483(5) . ?
N202 C216 1.499(6) . ?
N203 C204 1.490(6) . ?
N203 C205 1.491(6) . ?
N203 C225 1.483(6) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.530(7) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.533(7) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.521(7) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C107 C108 1.506(7) . ?
C108 C109 1.389(7) . ?
C108 C113 1.411(7) . ?
C109 C110 1.403(7) . ?
C110 C111 1.391(7) . ?
C111 H111 0.9500 . ?
C111 C112 1.383(8) . ?
C112 C113 1.382(8) . ?
C112 C114 1.501(8) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C116 C117 1.507(7) . ?
C117 C118 1.406(7) . ?
C117 C122 1.397(7) . ?
C118 C119 1.413(7) . ?
C119 C120 1.376(7) . ?
C120 H120 0.9500 . ?
C120 C121 1.396(8) . ?
C121 C122 1.385(8) . ?
C121 C123 1.517(7) . ?
C122 H122 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C125 C126 1.501(7) . ?
C126 C127 1.401(6) . ?
C126 C131 1.408(7) . ?
C127 C128 1.404(6) . ?
C128 C129 1.376(7) . ?
C129 H129 0.9500 . ?
C129 C130 1.402(7) . ?
C130 C131 1.385(8) . ?
C130 C132 1.514(7) . ?
C131 H131 0.9500 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.526(6) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.530(6) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C205 C206 1.524(7) . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C207 C208 1.492(7) . ?
C208 C209 1.402(7) . ?
C208 C213 1.407(7) . ?
C209 C210 1.419(7) . ?
C210 C211 1.381(7) . ?
C211 H211 0.9500 . ?
C211 C212 1.393(8) . ?
C212 C213 1.379(8) . ?
C212 C214 1.506(7) . ?
C213 H213 0.9500 . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 H21D 0.9800 . ?
C215 H21E 0.9800 . ?
C215 H21F 0.9800 . ?
C216 H21G 0.9900 . ?
C216 H21H 0.9900 . ?
C216 C217 1.514(6) . ?
C217 C218 1.393(6) . ?
C217 C222 1.400(7) . ?
C218 C219 1.416(6) . ?
C219 C220 1.391(7) . ?
C220 H220 0.9500 . ?
C220 C221 1.398(7) . ?
C221 C222 1.390(7) . ?
C221 C223 1.505(7) . ?
C222 H222 0.9500 . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?
C224 H22D 0.9800 . ?
C224 H22E 0.9800 . ?
C224 H22F 0.9800 . ?
C225 H22G 0.9900 . ?
C225 H22H 0.9900 . ?
C225 C226 1.502(7) . ?
C226 C227 1.388(7) . ?
C226 C231 1.413(7) . ?
C227 C228 1.419(7) . ?
C228 C229 1.382(7) . ?
C229 H229 0.9500 . ?
C229 C230 1.382(10) . ?
C230 C231 1.398(9) . ?
C230 C232 1.508(8) . ?
C231 H231 0.9500 . ?
C232 H23A 0.9800 . ?
C232 H23B 0.9800 . ?
C232 H23C 0.9800 . ?
C233 H23D 0.9800 . ?
C233 H23E 0.9800 . ?
C233 H23F 0.9800 . ?
Cl1 O11 1.429(4) . ?
Cl1 O12 1.427(4) . ?
Cl1 O13 1.436(4) . ?
Cl1 O14 1.437(4) . ?
Cl11 C81 1.786(8) . ?
Cl12 C81 1.760(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
Cl21 C82 1.767(9) . ?
Cl22 C82 1.784(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni2 Tm Ni1 176.61(2) . . ?
O101 Tm Ni1 45.02(8) . . ?
O101 Tm Ni2 133.93(8) . . ?
O101 Tm O105 74.60(12) . . ?
O101 Tm O201 163.39(12) . . ?
O101 Tm O203 95.29(11) . . ?
O101 Tm O205 115.38(12) . . ?
O103 Tm Ni1 44.48(8) . . ?
O103 Tm Ni2 133.15(8) . . ?
O103 Tm O101 75.36(12) . . ?
O103 Tm O105 73.65(12) . . ?
O103 Tm O201 118.53(12) . . ?
O103 Tm O203 159.51(12) . . ?
O103 Tm O205 93.73(11) . . ?
O105 Tm Ni1 43.59(8) . . ?
O105 Tm Ni2 139.69(8) . . ?
O105 Tm O201 99.66(11) . . ?
O105 Tm O205 161.92(12) . . ?
O201 Tm Ni1 138.22(8) . . ?
O201 Tm Ni2 44.03(8) . . ?
O203 Tm Ni1 136.62(8) . . ?
O203 Tm Ni2 44.27(8) . . ?
O203 Tm O105 122.06(11) . . ?
O203 Tm O201 74.30(11) . . ?
O203 Tm O205 73.56(11) . . ?
O205 Tm Ni1 132.57(8) . . ?
O205 Tm Ni2 44.10(8) . . ?
O205 Tm O201 74.66(11) . . ?
O101 Ni1 Tm 48.65(9) . . ?
O103 Ni1 Tm 48.39(9) . . ?
O103 Ni1 O101 81.15(13) . . ?
O105 Ni1 Tm 48.88(9) . . ?
O105 Ni1 O101 81.45(12) . . ?
O105 Ni1 O103 80.65(13) . . ?
O105 Ni1 N101 100.47(14) . . ?
O105 Ni1 N102 172.31(15) . . ?
O105 Ni1 N103 93.61(14) . . ?
N101 Ni1 Tm 126.82(11) . . ?
N101 Ni1 O101 91.00(14) . . ?
N101 Ni1 O103 171.85(15) . . ?
N101 Ni1 N103 85.42(15) . . ?
N102 Ni1 Tm 126.96(12) . . ?
N102 Ni1 O101 99.92(15) . . ?
N102 Ni1 O103 92.06(15) . . ?
N102 Ni1 N101 87.09(16) . . ?
N102 Ni1 N103 85.58(16) . . ?
N103 Ni1 Tm 130.30(11) . . ?
N103 Ni1 O101 173.29(15) . . ?
N103 Ni1 O103 102.61(15) . . ?
O201 Ni2 Tm 49.42(9) . . ?
O201 Ni2 O203 82.00(12) . . ?
O201 Ni2 O205 82.67(13) . . ?
O201 Ni2 N201 92.77(14) . . ?
O201 Ni2 N202 175.07(14) . . ?
O201 Ni2 N203 98.18(14) . . ?
O203 Ni2 Tm 48.92(8) . . ?
O203 Ni2 N203 172.77(14) . . ?
O205 Ni2 Tm 49.07(9) . . ?
O205 Ni2 O203 80.82(12) . . ?
O205 Ni2 N201 175.13(15) . . ?
O205 Ni2 N202 98.38(14) . . ?
O205 Ni2 N203 92.02(14) . . ?
N201 Ni2 Tm 128.46(11) . . ?
N201 Ni2 O203 100.28(14) . . ?
N201 Ni2 N203 86.94(15) . . ?
N202 Ni2 Tm 128.13(10) . . ?
N202 Ni2 O203 93.39(13) . . ?
N202 Ni2 N201 86.31(15) . . ?
N202 Ni2 N203 86.61(15) . . ?
N203 Ni2 Tm 126.26(11) . . ?
Ni1 O101 Tm 86.33(12) . . ?
C109 O101 Tm 141.1(3) . . ?
C109 O101 Ni1 125.1(3) . . ?
C110 O102 C115 117.5(4) . . ?
Ni1 O103 Tm 87.13(12) . . ?
C118 O103 Tm 146.7(3) . . ?
C118 O103 Ni1 122.9(3) . . ?
C119 O104 C124 116.9(4) . . ?
Ni1 O105 Tm 87.53(12) . . ?
C127 O105 Tm 142.9(3) . . ?
C127 O105 Ni1 124.5(3) . . ?
C128 O106 C133 117.2(4) . . ?
Ni2 O201 Tm 86.55(12) . . ?
C209 O201 Tm 137.5(3) . . ?
C209 O201 Ni2 125.9(3) . . ?
C210 O202 C215 117.4(4) . . ?
Ni2 O203 Tm 86.81(11) . . ?
C218 O203 Tm 144.0(3) . . ?
C218 O203 Ni2 122.9(3) . . ?
C219 O204 C224 117.3(4) . . ?
Ni2 O205 Tm 86.83(11) . . ?
C227 O205 Tm 137.4(3) . . ?
C227 O205 Ni2 125.7(3) . . ?
C228 O206 C233 116.8(5) . . ?
C101 N101 Ni1 107.6(3) . . ?
C106 N101 Ni1 104.1(3) . . ?
C106 N101 C101 112.2(4) . . ?
C106 N101 C107 108.3(4) . . ?
C107 N101 Ni1 111.1(3) . . ?
C107 N101 C101 113.2(4) . . ?
C102 N102 Ni1 101.9(3) . . ?
C103 N102 Ni1 109.5(3) . . ?
C103 N102 C102 111.9(4) . . ?
C116 N102 Ni1 110.2(3) . . ?
C116 N102 C102 110.1(4) . . ?
C116 N102 C103 112.8(4) . . ?
C104 N103 Ni1 104.1(3) . . ?
C104 N103 C105 111.6(4) . . ?
C104 N103 C125 110.0(4) . . ?
C105 N103 Ni1 109.2(3) . . ?
C125 N103 Ni1 110.1(3) . . ?
C125 N103 C105 111.5(4) . . ?
C201 N201 Ni2 103.7(3) . . ?
C206 N201 Ni2 108.0(3) . . ?
C206 N201 C201 111.9(4) . . ?
C206 N201 C207 113.2(4) . . ?
C207 N201 Ni2 110.2(3) . . ?
C207 N201 C201 109.4(4) . . ?
C202 N202 Ni2 108.7(3) . . ?
C202 N202 C216 112.7(3) . . ?
C203 N202 Ni2 102.9(3) . . ?
C203 N202 C202 111.9(3) . . ?
C203 N202 C216 110.1(3) . . ?
C216 N202 Ni2 110.2(3) . . ?
C204 N203 Ni2 108.0(3) . . ?
C204 N203 C205 112.5(4) . . ?
C205 N203 Ni2 102.4(3) . . ?
C225 N203 Ni2 110.2(3) . . ?
C225 N203 C204 113.7(4) . . ?
C225 N203 C205 109.5(4) . . ?
N101 C101 H10A 109.4 . . ?
N101 C101 H10B 109.4 . . ?
N101 C101 C102 111.0(4) . . ?
H10A C101 H10B 108.0 . . ?
C102 C101 H10A 109.4 . . ?
C102 C101 H10B 109.4 . . ?
N102 C102 C101 111.2(4) . . ?
N102 C102 H10C 109.4 . . ?
N102 C102 H10D 109.4 . . ?
C101 C102 H10C 109.4 . . ?
C101 C102 H10D 109.4 . . ?
H10C C102 H10D 108.0 . . ?
N102 C103 H10E 109.6 . . ?
N102 C103 H10F 109.6 . . ?
N102 C103 C104 110.3(4) . . ?
H10E C103 H10F 108.1 . . ?
C104 C103 H10E 109.6 . . ?
C104 C103 H10F 109.6 . . ?
N103 C104 C103 110.8(4) . . ?
N103 C104 H10G 109.5 . . ?
N103 C104 H10H 109.5 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 108.1 . . ?
N103 C105 H10I 109.5 . . ?
N103 C105 H10J 109.5 . . ?
N103 C105 C106 110.7(4) . . ?
H10I C105 H10J 108.1 . . ?
C106 C105 H10I 109.5 . . ?
C106 C105 H10J 109.5 . . ?
N101 C106 C105 112.0(4) . . ?
N101 C106 H10K 109.2 . . ?
N101 C106 H10L 109.2 . . ?
C105 C106 H10K 109.2 . . ?
C105 C106 H10L 109.2 . . ?
H10K C106 H10L 107.9 . . ?
N101 C107 H10M 108.8 . . ?
N101 C107 H10N 108.8 . . ?
N101 C107 C108 114.0(4) . . ?
H10M C107 H10N 107.7 . . ?
C108 C107 H10M 108.8 . . ?
C108 C107 H10N 108.8 . . ?
C109 C108 C107 120.7(4) . . ?
C109 C108 C113 119.7(5) . . ?
C113 C108 C107 119.5(4) . . ?
O101 C109 C108 122.1(4) . . ?
O101 C109 C110 119.3(4) . . ?
C108 C109 C110 118.6(4) . . ?
O102 C110 C109 114.0(4) . . ?
O102 C110 C111 125.4(5) . . ?
C111 C110 C109 120.7(5) . . ?
C110 C111 H111 119.5 . . ?
C112 C111 C110 121.0(5) . . ?
C112 C111 H111 119.5 . . ?
C111 C112 C114 121.9(5) . . ?
C113 C112 C111 118.5(5) . . ?
C113 C112 C114 119.6(5) . . ?
C108 C113 H113 119.3 . . ?
C112 C113 C108 121.4(5) . . ?
C112 C113 H113 119.3 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O102 C115 H11D 109.5 . . ?
O102 C115 H11E 109.5 . . ?
O102 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
N102 C116 H11G 109.0 . . ?
N102 C116 H11H 109.0 . . ?
N102 C116 C117 113.0(4) . . ?
H11G C116 H11H 107.8 . . ?
C117 C116 H11G 109.0 . . ?
C117 C116 H11H 109.0 . . ?
C118 C117 C116 119.0(4) . . ?
C122 C117 C116 121.7(5) . . ?
C122 C117 C118 119.2(5) . . ?
O103 C118 C117 121.0(4) . . ?
O103 C118 C119 120.3(4) . . ?
C117 C118 C119 118.6(4) . . ?
O104 C119 C118 113.5(4) . . ?
O104 C119 C120 125.9(5) . . ?
C120 C119 C118 120.7(5) . . ?
C119 C120 H120 119.5 . . ?
C119 C120 C121 121.1(5) . . ?
C121 C120 H120 119.5 . . ?
C120 C121 C123 120.2(5) . . ?
C122 C121 C120 118.5(5) . . ?
C122 C121 C123 121.3(5) . . ?
C117 C122 H122 119.0 . . ?
C121 C122 C117 121.9(5) . . ?
C121 C122 H122 119.0 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
O104 C124 H12D 109.5 . . ?
O104 C124 H12E 109.5 . . ?
O104 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
N103 C125 H12G 108.7 . . ?
N103 C125 H12H 108.7 . . ?
N103 C125 C126 114.1(4) . . ?
H12G C125 H12H 107.6 . . ?
C126 C125 H12G 108.7 . . ?
C126 C125 H12H 108.7 . . ?
C127 C126 C125 121.5(4) . . ?
C127 C126 C131 118.5(4) . . ?
C131 C126 C125 119.8(4) . . ?
O105 C127 C126 121.9(4) . . ?
O105 C127 C128 118.7(4) . . ?
C126 C127 C128 119.4(4) . . ?
O106 C128 C127 113.3(4) . . ?
O106 C128 C129 125.8(4) . . ?
C129 C128 C127 120.9(4) . . ?
C128 C129 H129 119.6 . . ?
C128 C129 C130 120.8(5) . . ?
C130 C129 H129 119.6 . . ?
C129 C130 C132 120.9(5) . . ?
C131 C130 C129 118.3(5) . . ?
C131 C130 C132 120.8(5) . . ?
C126 C131 H131 118.9 . . ?
C130 C131 C126 122.1(5) . . ?
C130 C131 H131 118.9 . . ?
C130 C132 H13A 109.5 . . ?
C130 C132 H13B 109.5 . . ?
C130 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
O106 C133 H13D 109.5 . . ?
O106 C133 H13E 109.5 . . ?
O106 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
N201 C201 H20A 109.5 . . ?
N201 C201 H20B 109.5 . . ?
N201 C201 C202 110.7(4) . . ?
H20A C201 H20B 108.1 . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
N202 C202 C201 111.1(3) . . ?
N202 C202 H20C 109.4 . . ?
N202 C202 H20D 109.4 . . ?
C201 C202 H20C 109.4 . . ?
C201 C202 H20D 109.4 . . ?
H20C C202 H20D 108.0 . . ?
N202 C203 H20E 109.3 . . ?
N202 C203 H20F 109.3 . . ?
N202 C203 C204 111.7(4) . . ?
H20E C203 H20F 107.9 . . ?
C204 C203 H20E 109.3 . . ?
C204 C203 H20F 109.3 . . ?
N203 C204 C203 111.1(3) . . ?
N203 C204 H20G 109.4 . . ?
N203 C204 H20H 109.4 . . ?
C203 C204 H20G 109.4 . . ?
C203 C204 H20H 109.4 . . ?
H20G C204 H20H 108.0 . . ?
N203 C205 H20I 109.2 . . ?
N203 C205 H20J 109.2 . . ?
N203 C205 C206 112.0(4) . . ?
H20I C205 H20J 107.9 . . ?
C206 C205 H20I 109.2 . . ?
C206 C205 H20J 109.2 . . ?
N201 C206 C205 111.8(4) . . ?
N201 C206 H20K 109.3 . . ?
N201 C206 H20L 109.3 . . ?
C205 C206 H20K 109.3 . . ?
C205 C206 H20L 109.3 . . ?
H20K C206 H20L 107.9 . . ?
N201 C207 H20M 108.3 . . ?
N201 C207 H20N 108.3 . . ?
N201 C207 C208 116.0(4) . . ?
H20M C207 H20N 107.4 . . ?
C208 C207 H20M 108.3 . . ?
C208 C207 H20N 108.3 . . ?
C209 C208 C207 121.0(4) . . ?
C209 C208 C213 119.1(5) . . ?
C213 C208 C207 119.5(5) . . ?
O201 C209 C208 122.8(4) . . ?
O201 C209 C210 118.8(4) . . ?
C208 C209 C210 118.4(4) . . ?
O202 C210 C209 113.7(4) . . ?
O202 C210 C211 125.5(5) . . ?
C211 C210 C209 120.8(5) . . ?
C210 C211 H211 119.6 . . ?
C210 C211 C212 120.8(5) . . ?
C212 C211 H211 119.6 . . ?
C211 C212 C214 119.8(5) . . ?
C213 C212 C211 118.7(5) . . ?
C213 C212 C214 121.4(6) . . ?
C208 C213 H213 119.0 . . ?
C212 C213 C208 122.0(5) . . ?
C212 C213 H213 119.0 . . ?
C212 C214 H21A 109.5 . . ?
C212 C214 H21B 109.5 . . ?
C212 C214 H21C 109.5 . . ?
H21A C214 H21B 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
O202 C215 H21D 109.5 . . ?
O202 C215 H21E 109.5 . . ?
O202 C215 H21F 109.5 . . ?
H21D C215 H21E 109.5 . . ?
H21D C215 H21F 109.5 . . ?
H21E C215 H21F 109.5 . . ?
N202 C216 H21G 108.9 . . ?
N202 C216 H21H 108.9 . . ?
N202 C216 C217 113.5(3) . . ?
H21G C216 H21H 107.7 . . ?
C217 C216 H21G 108.9 . . ?
C217 C216 H21H 108.9 . . ?
C218 C217 C216 119.9(4) . . ?
C218 C217 C222 120.2(4) . . ?
C222 C217 C216 119.8(4) . . ?
O203 C218 C217 123.3(4) . . ?
O203 C218 C219 118.2(4) . . ?
C217 C218 C219 118.5(4) . . ?
O204 C219 C218 114.4(4) . . ?
O204 C219 C220 125.2(4) . . ?
C220 C219 C218 120.4(4) . . ?
C219 C220 H220 119.5 . . ?
C219 C220 C221 120.9(4) . . ?
C221 C220 H220 119.5 . . ?
C220 C221 C223 120.1(5) . . ?
C222 C221 C220 118.4(5) . . ?
C222 C221 C223 121.6(5) . . ?
C217 C222 H222 119.2 . . ?
C221 C222 C217 121.5(5) . . ?
C221 C222 H222 119.2 . . ?
C221 C223 H22A 109.5 . . ?
C221 C223 H22B 109.5 . . ?
C221 C223 H22C 109.5 . . ?
H22A C223 H22B 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
O204 C224 H22D 109.5 . . ?
O204 C224 H22E 109.5 . . ?
O204 C224 H22F 109.5 . . ?
H22D C224 H22E 109.5 . . ?
H22D C224 H22F 109.5 . . ?
H22E C224 H22F 109.5 . . ?
N203 C225 H22G 108.5 . . ?
N203 C225 H22H 108.5 . . ?
N203 C225 C226 114.9(4) . . ?
H22G C225 H22H 107.5 . . ?
C226 C225 H22G 108.5 . . ?
C226 C225 H22H 108.5 . . ?
C227 C226 C225 121.0(4) . . ?
C227 C226 C231 119.3(5) . . ?
C231 C226 C225 119.4(5) . . ?
O205 C227 C226 122.4(4) . . ?
O205 C227 C228 118.1(4) . . ?
C226 C227 C228 119.4(4) . . ?
O206 C228 C227 114.9(4) . . ?
O206 C228 C229 125.2(5) . . ?
C229 C228 C227 119.9(5) . . ?
C228 C229 H229 119.3 . . ?
C228 C229 C230 121.4(5) . . ?
C230 C229 H229 119.3 . . ?
C229 C230 C231 118.9(5) . . ?
C229 C230 C232 120.8(6) . . ?
C231 C230 C232 120.2(7) . . ?
C226 C231 H231 119.6 . . ?
C230 C231 C226 120.8(6) . . ?
C230 C231 H231 119.6 . . ?
C230 C232 H23A 109.5 . . ?
C230 C232 H23B 109.5 . . ?
C230 C232 H23C 109.5 . . ?
H23A C232 H23B 109.5 . . ?
H23A C232 H23C 109.5 . . ?
H23B C232 H23C 109.5 . . ?
O206 C233 H23D 109.5 . . ?
O206 C233 H23E 109.5 . . ?
O206 C233 H23F 109.5 . . ?
H23D C233 H23E 109.5 . . ?
H23D C233 H23F 109.5 . . ?
H23E C233 H23F 109.5 . . ?
O11 Cl1 O13 109.7(3) . . ?
O11 Cl1 O14 109.0(4) . . ?
O12 Cl1 O11 110.3(3) . . ?
O12 Cl1 O13 109.5(3) . . ?
O12 Cl1 O14 109.3(3) . . ?
O13 Cl1 O14 109.0(3) . . ?
Cl11 C81 H81A 109.5 . . ?
Cl11 C81 H81B 109.5 . . ?
Cl12 C81 Cl11 110.7(6) . . ?
Cl12 C81 H81A 109.5 . . ?
Cl12 C81 H81B 109.5 . . ?
H81A C81 H81B 108.1 . . ?
Cl21 C82 Cl22 101.2(8) . . ?
Cl21 C82 H82A 111.5 . . ?
Cl21 C82 H82B 111.5 . . ?
Cl22 C82 H82A 111.5 . . ?
Cl22 C82 H82B 111.5 . . ?
H82A C82 H82B 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tm O101 C109 C108 109.3(5) . . . . ?
Tm O101 C109 C110 -73.0(6) . . . . ?
Tm O103 C118 C117 113.0(6) . . . . ?
Tm O103 C118 C119 -68.9(7) . . . . ?
Tm O105 C127 C126 115.9(5) . . . . ?
Tm O105 C127 C128 -64.8(6) . . . . ?
Tm O201 C209 C208 108.4(5) . . . . ?
Tm O201 C209 C210 -70.8(6) . . . . ?
Tm O203 C218 C217 108.5(5) . . . . ?
Tm O203 C218 C219 -73.3(6) . . . . ?
Tm O205 C227 C226 105.2(5) . . . . ?
Tm O205 C227 C228 -74.9(6) . . . . ?
Ni1 O101 C109 C108 -29.0(6) . . . . ?
Ni1 O101 C109 C110 148.7(3) . . . . ?
Ni1 O103 C118 C117 -38.1(6) . . . . ?
Ni1 O103 C118 C119 140.1(4) . . . . ?
Ni1 O105 C127 C126 -29.5(6) . . . . ?
Ni1 O105 C127 C128 149.8(3) . . . . ?
Ni1 N101 C101 C102 18.9(5) . . . . ?
Ni1 N101 C106 C105 45.5(4) . . . . ?
Ni1 N101 C107 C108 -67.1(4) . . . . ?
Ni1 N102 C102 C101 48.2(4) . . . . ?
Ni1 N102 C103 C104 20.8(5) . . . . ?
Ni1 N102 C116 C117 -67.1(4) . . . . ?
Ni1 N103 C104 C103 46.2(4) . . . . ?
Ni1 N103 C105 C106 18.8(5) . . . . ?
Ni1 N103 C125 C126 -63.3(5) . . . . ?
Ni2 O201 C209 C208 -24.4(6) . . . . ?
Ni2 O201 C209 C210 156.4(3) . . . . ?
Ni2 O203 C218 C217 -32.5(6) . . . . ?
Ni2 O203 C218 C219 145.7(3) . . . . ?
Ni2 O205 C227 C226 -27.7(6) . . . . ?
Ni2 O205 C227 C228 152.3(3) . . . . ?
Ni2 N201 C201 C202 45.8(4) . . . . ?
Ni2 N201 C206 C205 18.9(5) . . . . ?
Ni2 N201 C207 C208 -64.3(4) . . . . ?
Ni2 N202 C202 C201 20.9(4) . . . . ?
Ni2 N202 C203 C204 46.5(4) . . . . ?
Ni2 N202 C216 C217 -65.0(4) . . . . ?
Ni2 N203 C204 C203 19.1(4) . . . . ?
Ni2 N203 C205 C206 45.4(4) . . . . ?
Ni2 N203 C225 C226 -65.7(4) . . . . ?
O101 C109 C110 O102 -1.6(6) . . . . ?
O101 C109 C110 C111 178.2(4) . . . . ?
O102 C110 C111 C112 -176.8(5) . . . . ?
O103 C118 C119 O104 1.7(7) . . . . ?
O103 C118 C119 C120 -178.8(5) . . . . ?
O104 C119 C120 C121 -179.8(5) . . . . ?
O105 C127 C128 O106 0.0(6) . . . . ?
O105 C127 C128 C129 179.9(4) . . . . ?
O106 C128 C129 C130 -179.5(4) . . . . ?
O201 C209 C210 O202 -2.9(6) . . . . ?
O201 C209 C210 C211 174.7(4) . . . . ?
O202 C210 C211 C212 -179.5(4) . . . . ?
O203 C218 C219 O204 -0.3(6) . . . . ?
O203 C218 C219 C220 -179.8(4) . . . . ?
O204 C219 C220 C221 -179.2(5) . . . . ?
O205 C227 C228 O206 -4.4(6) . . . . ?
O205 C227 C228 C229 175.7(5) . . . . ?
O206 C228 C229 C230 -178.6(5) . . . . ?
N101 C101 C102 N102 -46.9(5) . . . . ?
N101 C107 C108 C109 58.4(6) . . . . ?
N101 C107 C108 C113 -125.6(5) . . . . ?
N102 C103 C104 N103 -46.1(6) . . . . ?
N102 C116 C117 C118 62.7(6) . . . . ?
N102 C116 C117 C122 -119.1(5) . . . . ?
N103 C105 C106 N101 -44.3(6) . . . . ?
N103 C125 C126 C127 59.0(6) . . . . ?
N103 C125 C126 C131 -126.7(5) . . . . ?
N201 C201 C202 N202 -46.0(5) . . . . ?
N201 C207 C208 C209 54.9(6) . . . . ?
N201 C207 C208 C213 -132.7(4) . . . . ?
N202 C203 C204 N203 -45.7(5) . . . . ?
N202 C216 C217 C218 59.6(6) . . . . ?
N202 C216 C217 C222 -124.4(5) . . . . ?
N203 C205 C206 N201 -45.1(5) . . . . ?
N203 C225 C226 C227 55.8(6) . . . . ?
N203 C225 C226 C231 -130.7(5) . . . . ?
C101 N101 C106 C105 -70.5(5) . . . . ?
C101 N101 C107 C108 54.0(5) . . . . ?
C102 N102 C103 C104 133.1(4) . . . . ?
C102 N102 C116 C117 -178.7(4) . . . . ?
C103 N102 C102 C101 -68.7(5) . . . . ?
C103 N102 C116 C117 55.6(5) . . . . ?
C104 N103 C105 C106 133.3(4) . . . . ?
C104 N103 C125 C126 -177.5(4) . . . . ?
C105 N103 C104 C103 -71.5(5) . . . . ?
C105 N103 C125 C126 58.1(5) . . . . ?
C106 N101 C101 C102 132.8(4) . . . . ?
C106 N101 C107 C108 179.1(4) . . . . ?
C107 N101 C101 C102 -104.3(5) . . . . ?
C107 N101 C106 C105 163.9(4) . . . . ?
C107 C108 C109 O101 -4.5(7) . . . . ?
C107 C108 C109 C110 177.8(4) . . . . ?
C107 C108 C113 C112 -175.0(5) . . . . ?
C108 C109 C110 O102 176.2(4) . . . . ?
C108 C109 C110 C111 -4.0(7) . . . . ?
C109 C108 C113 C112 1.0(8) . . . . ?
C109 C110 C111 C112 3.4(8) . . . . ?
C110 C111 C112 C113 -0.5(8) . . . . ?
C110 C111 C112 C114 178.7(5) . . . . ?
C111 C112 C113 C108 -1.7(8) . . . . ?
C113 C108 C109 O101 179.5(4) . . . . ?
C113 C108 C109 C110 1.8(7) . . . . ?
C114 C112 C113 C108 179.2(5) . . . . ?
C115 O102 C110 C109 -178.1(4) . . . . ?
C115 O102 C110 C111 2.0(7) . . . . ?
C116 N102 C102 C101 165.1(4) . . . . ?
C116 N102 C103 C104 -102.2(5) . . . . ?
C116 C117 C118 O103 -3.5(7) . . . . ?
C116 C117 C118 C119 178.3(5) . . . . ?
C116 C117 C122 C121 -177.9(5) . . . . ?
C117 C118 C119 O104 179.9(4) . . . . ?
C117 C118 C119 C120 -0.6(7) . . . . ?
C118 C117 C122 C121 0.3(8) . . . . ?
C118 C119 C120 C121 0.8(8) . . . . ?
C119 C120 C121 C122 -0.4(8) . . . . ?
C119 C120 C121 C123 -179.6(5) . . . . ?
C120 C121 C122 C117 -0.2(8) . . . . ?
C122 C117 C118 O103 178.3(5) . . . . ?
C122 C117 C118 C119 0.1(7) . . . . ?
C123 C121 C122 C117 179.0(5) . . . . ?
C124 O104 C119 C118 176.7(4) . . . . ?
C124 O104 C119 C120 -2.8(8) . . . . ?
C125 N103 C104 C103 164.1(4) . . . . ?
C125 N103 C105 C106 -103.2(5) . . . . ?
C125 C126 C127 O105 -6.2(7) . . . . ?
C125 C126 C127 C128 174.5(4) . . . . ?
C125 C126 C131 C130 -173.8(5) . . . . ?
C126 C127 C128 O106 179.3(4) . . . . ?
C126 C127 C128 C129 -0.8(7) . . . . ?
C127 C126 C131 C130 0.7(7) . . . . ?
C127 C128 C129 C130 0.5(7) . . . . ?
C128 C129 C130 C131 0.3(7) . . . . ?
C128 C129 C130 C132 -178.6(5) . . . . ?
C129 C130 C131 C126 -0.9(8) . . . . ?
C131 C126 C127 O105 179.5(4) . . . . ?
C131 C126 C127 C128 0.2(7) . . . . ?
C132 C130 C131 C126 178.0(5) . . . . ?
C133 O106 C128 C127 177.7(4) . . . . ?
C133 O106 C128 C129 -2.3(6) . . . . ?
C201 N201 C206 C205 132.4(4) . . . . ?
C201 N201 C207 C208 -177.7(4) . . . . ?
C202 N202 C203 C204 -70.0(5) . . . . ?
C202 N202 C216 C217 56.5(5) . . . . ?
C203 N202 C202 C201 133.8(4) . . . . ?
C203 N202 C216 C217 -177.8(4) . . . . ?
C204 N203 C205 C206 -70.4(5) . . . . ?
C204 N203 C225 C226 55.7(5) . . . . ?
C205 N203 C204 C203 131.4(4) . . . . ?
C205 N203 C225 C226 -177.6(4) . . . . ?
C206 N201 C201 C202 -70.4(5) . . . . ?
C206 N201 C207 C208 56.8(5) . . . . ?
C207 N201 C201 C202 163.3(4) . . . . ?
C207 N201 C206 C205 -103.4(4) . . . . ?
C207 C208 C209 O201 -4.5(7) . . . . ?
C207 C208 C209 C210 174.7(4) . . . . ?
C207 C208 C213 C212 -171.3(4) . . . . ?
C208 C209 C210 O202 177.9(4) . . . . ?
C208 C209 C210 C211 -4.5(6) . . . . ?
C209 C208 C213 C212 1.3(7) . . . . ?
C209 C210 C211 C212 3.2(7) . . . . ?
C210 C211 C212 C213 0.3(7) . . . . ?
C210 C211 C212 C214 -177.3(5) . . . . ?
C211 C212 C213 C208 -2.6(7) . . . . ?
C213 C208 C209 O201 -176.9(4) . . . . ?
C213 C208 C209 C210 2.2(6) . . . . ?
C214 C212 C213 C208 175.0(5) . . . . ?
C215 O202 C210 C209 179.2(4) . . . . ?
C215 O202 C210 C211 1.7(7) . . . . ?
C216 N202 C202 C201 -101.5(4) . . . . ?
C216 N202 C203 C204 163.9(4) . . . . ?
C216 C217 C218 O203 -4.3(7) . . . . ?
C216 C217 C218 C219 177.5(4) . . . . ?
C216 C217 C222 C221 -176.2(4) . . . . ?
C217 C218 C219 O204 178.0(4) . . . . ?
C217 C218 C219 C220 -1.4(7) . . . . ?
C218 C217 C222 C221 -0.2(7) . . . . ?
C218 C219 C220 C221 0.1(7) . . . . ?
C219 C220 C221 C222 1.2(7) . . . . ?
C219 C220 C221 C223 -179.2(5) . . . . ?
C220 C221 C222 C217 -1.2(7) . . . . ?
C222 C217 C218 O203 179.7(4) . . . . ?
C222 C217 C218 C219 1.4(7) . . . . ?
C223 C221 C222 C217 179.2(5) . . . . ?
C224 O204 C219 C218 173.9(4) . . . . ?
C224 O204 C219 C220 -6.7(7) . . . . ?
C225 N203 C204 C203 -103.5(4) . . . . ?
C225 N203 C205 C206 162.3(4) . . . . ?
C225 C226 C227 O205 -3.1(7) . . . . ?
C225 C226 C227 C228 176.9(4) . . . . ?
C225 C226 C231 C230 -173.1(5) . . . . ?
C226 C227 C228 O206 175.5(4) . . . . ?
C226 C227 C228 C229 -4.4(7) . . . . ?
C227 C226 C231 C230 0.5(8) . . . . ?
C227 C228 C229 C230 1.3(8) . . . . ?
C228 C229 C230 C231 2.6(9) . . . . ?
C228 C229 C230 C232 -174.5(6) . . . . ?
C229 C230 C231 C226 -3.5(9) . . . . ?
C231 C226 C227 O205 -176.6(5) . . . . ?
C231 C226 C227 C228 3.5(7) . . . . ?
C232 C230 C231 C226 173.6(6) . . . . ?
C233 O206 C228 C227 -179.6(4) . . . . ?
C233 O206 C228 C229 0.3(8) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5 5 -11 0.0515 4.5023 4.9990 -10.9974 -0.0336 0.6055 0.7901
0 -15 -1 0.0632 -0.4968 -14.9953 -0.9981 -0.0366 0.6170 -0.7703
-2 11 8 0.0481 -2.0045 10.9963 7.9968 0.0909 -0.9754 0.2228
3 14 -4 0.0697 2.9986 13.9961 -4.0000 0.0687 -0.2272 0.9509
-13 1 2 0.0133 -12.5029 0.9950 1.9921 -0.9829 -0.0991 -0.0374
13 -1 -2 0.0133 12.5029 -0.9950 -1.9921 0.9829 0.0991 0.0374
-5 -6 11 0.0400 -4.5021 -5.9987 10.9976 0.0364 -0.5696 -0.8446

_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            20.3578(3)
_cell_oxdiff_length_b            23.5652(2)
_cell_oxdiff_length_c            18.07915(19)
_cell_oxdiff_angle_alpha         89.9925(9)
_cell_oxdiff_angle_beta          116.3412(13)
_cell_oxdiff_angle_gamma         90.0125(10)
_cell_oxdiff_volume              7772.66(16)
_cell_oxdiff_measurement_reflns_used 48936
_diffrn_measurement_specimen_support 'polyimid foil'


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co_mg67_sq
_database_code_depnum_ccdc_archive 'CCDC 1458686'
_audit_update_record             
;
2016-04-04 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_audit_creation_date             
;
'Tue Sep 30 16:43:12 2014'
;

_audit_block_code                co_mg67
_audit_block_refno               2193
_audit_block_usercomment         'MG427, needle, colourless'


_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C66 H84 Lu N6 Ni2 O12, Cl O4'
_chemical_formula_sum            'C66 H84 Cl Lu N6 Ni2 O16'
_chemical_formula_weight         1545.23
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C66 H84 Cl N6 O16 Ni2 Lu'
_chemical_oxdiff_usercomment     'MG427, needle, colourless'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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'
Ni Ni 0.3393 1.1124 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .

_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   20.5007(7)
_cell_length_b                   23.1939(5)
_cell_length_c                   18.0326(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.771(4)
_cell_angle_gamma                90
_cell_volume                     7785.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13341
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      23.8970
_cell_measurement_theta_min      3.5590
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1540
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            157031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         3.283
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   50.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -79.0000  154.3876 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00   50.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -80.0000  -25.5584 162

#__ type_ start__ end____ width___ exp.time_
  3 omega   17.00   50.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -79.0000  -66.2298 66

#__ type_ start__ end____ width___ exp.time_
  4 omega   -2.00   87.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   57.0000 -150.0000 178

#__ type_ start__ end____ width___ exp.time_
  5 omega   -4.00   23.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -57.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega  -36.00   49.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000   60.0000 170

#__ type_ start__ end____ width___ exp.time_
  7 omega   -5.00   49.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000 -150.0000 108

#__ type_ start__ end____ width___ exp.time_
  8 omega  -12.00   89.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   77.0000    0.0000 202

#__ type_ start__ end____ width___ exp.time_
  9 omega    6.00   49.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
 10 omega  -45.00  -18.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
 11 omega   13.00   49.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000 -120.0000 72

#__ type_ start__ end____ width___ exp.time_
 12 omega   15.00   49.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000   90.0000 68

#__ type_ start__ end____ width___ exp.time_
 13 omega   -8.00   88.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   77.0000  120.0000 192

#__ type_ start__ end____ width___ exp.time_
 14 omega    0.00   83.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380   57.0000  -60.0000 166

#__ type_ start__ end____ width___ exp.time_
 15 omega  -43.00  -14.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 16 omega  -48.00   49.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000  -90.0000 194

#__ type_ start__ end____ width___ exp.time_
 17 omega  -18.00   49.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000   30.0000 134

#__ type_ start__ end____ width___ exp.time_
 18 omega   17.00   49.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -77.0000  120.0000 64

#__ type_ start__ end____ width___ exp.time_
 19 omega  -47.00  -19.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5380  -79.0000  154.3876 56

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0370737000
_diffrn_orient_matrix_UB_12      0.0066837000
_diffrn_orient_matrix_UB_13      -0.0208502000
_diffrn_orient_matrix_UB_21      0.0021563000
_diffrn_orient_matrix_UB_22      -0.0035595000
_diffrn_orient_matrix_UB_23      -0.0379763000
_diffrn_orient_matrix_UB_31      -0.0086057000
_diffrn_orient_matrix_UB_32      -0.0296149000
_diffrn_orient_matrix_UB_33      -0.0001145000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11968
_reflns_number_total             15932
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file,
 see _platon_squeeze_.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2014/7
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         15932
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.096
_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)+(0.0390P)²+18.8988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1253
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C116(H11G,H11H), C125(H12G,H12H),
 C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C205(H20I,
 H20J), C206(H20K,H20L), C207(H20M,H20N), C216(H21G,H21H), C225(H22G,H22H)
2.b Aromatic/amide H refined with riding coordinates:
 C111(H111), C113(H113), C120(H120), C122(H122), C129(H129), C131(H131),
 C211(H211), C213(H213), C220(H220), C222(H222), C229(H229), C231(H231)
2.c Idealised Me refined as rotating group:
 C114(H11A,H11B,H11C), C115(H11D,H11E,H11F), C123(H12A,H12B,H12C), C124(H12D,
 H12E,H12F), C132(H13A,H13B,H13C), C133(H13D,H13E,H13F), C214(H21A,H21B,H21C),
 C215(H21D,H21E,H21F), C223(H22A,H22B,H22C), C224(H22D,H22E,H22F), C232(H23A,
 H23B,H23C), C233(H23D,H23E,H23F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Lu Lu 0.22834(2) 0.91052(2) 0.43090(2) 0.01813(8) Uani 1 1 d . . . . .
Ni1 Ni 0.24987(4) 0.90035(3) 0.28100(4) 0.01403(16) Uani 1 1 d . . . . .
Ni2 Ni 0.20099(4) 0.92399(3) 0.57626(4) 0.01478(16) Uani 1 1 d . . . . .
O101 O 0.1779(2) 0.86031(15) 0.3178(2) 0.0178(9) Uani 1 1 d . . . . .
O102 O 0.1385(2) 0.76388(17) 0.3653(3) 0.0325(11) Uani 1 1 d . . . . .
O103 O 0.2244(2) 0.97121(14) 0.3349(2) 0.0193(9) Uani 1 1 d . . . . .
O104 O 0.1325(2) 1.04952(17) 0.3358(3) 0.0275(10) Uani 1 1 d . . . . .
O105 O 0.3175(2) 0.88274(15) 0.4002(2) 0.0185(9) Uani 1 1 d . . . . .
O106 O 0.4259(2) 0.90640(16) 0.5367(2) 0.0246(9) Uani 1 1 d . . . . .
O201 O 0.2461(2) 0.97932(15) 0.5217(2) 0.0181(9) Uani 1 1 d . . . . .
O202 O 0.3621(2) 1.03235(16) 0.5305(3) 0.0241(10) Uani 1 1 d . . . . .
O203 O 0.2624(2) 0.86492(15) 0.5496(2) 0.0191(9) Uani 1 1 d . . . . .
O204 O 0.2961(3) 0.76406(16) 0.5095(3) 0.0330(11) Uani 1 1 d . . . . .
O205 O 0.1314(2) 0.91018(16) 0.4557(2) 0.0195(8) Uani 1 1 d . . . . .
O206 O 0.0288(2) 0.94118(17) 0.3146(2) 0.0257(10) Uani 1 1 d . . . . .
N101 N 0.1733(3) 0.91103(19) 0.1630(3) 0.0188(10) Uani 1 1 d . . . . .
N102 N 0.3171(2) 0.95026(18) 0.2490(3) 0.0155(10) Uani 1 1 d . . . . .
N103 N 0.2861(2) 0.83172(19) 0.2355(3) 0.0185(10) Uani 1 1 d . . . . .
N201 N 0.1448(2) 0.98858(18) 0.6013(3) 0.0156(10) Uani 1 1 d . . . . .
N202 N 0.2746(2) 0.93153(19) 0.6956(3) 0.0188(11) Uani 1 1 d . . . . .
N203 N 0.1456(3) 0.86720(19) 0.6168(3) 0.0187(11) Uani 1 1 d . . . . .
C101 C 0.1934(3) 0.9682(2) 0.1419(3) 0.0197(13) Uani 1 1 d . . . . .
H10A H 0.1799 0.9987 0.1712 0.024 Uiso 1 1 calc R . . . .
H10B H 0.1664 0.9750 0.0825 0.024 Uiso 1 1 calc R . . . .
C102 C 0.2743(3) 0.9721(2) 0.1644(3) 0.0213(13) Uani 1 1 d . . . . .
H10C H 0.2858 0.9491 0.1252 0.026 Uiso 1 1 calc R . . . .
H10D H 0.2875 1.0127 0.1606 0.026 Uiso 1 1 calc R . . . .
C103 C 0.3748(3) 0.9104(2) 0.2531(4) 0.0233(13) Uani 1 1 d . . . . .
H10E H 0.4078 0.9035 0.3109 0.028 Uiso 1 1 calc R . . . .
H10F H 0.4027 0.9282 0.2256 0.028 Uiso 1 1 calc R . . . .
C104 C 0.3435(3) 0.8530(2) 0.2120(4) 0.0193(13) Uani 1 1 d . . . . .
H10G H 0.3233 0.8578 0.1519 0.023 Uiso 1 1 calc R . . . .
H10H H 0.3824 0.8240 0.2277 0.023 Uiso 1 1 calc R . . . .
C105 C 0.2214(3) 0.8121(2) 0.1633(3) 0.0200(13) Uani 1 1 d . . . . .
H10I H 0.1892 0.7906 0.1819 0.024 Uiso 1 1 calc R . . . .
H10J H 0.2361 0.7856 0.1300 0.024 Uiso 1 1 calc R . . . .
C106 C 0.1811(3) 0.8634(2) 0.1114(3) 0.0211(13) Uani 1 1 d . . . . .
H10K H 0.2074 0.8778 0.0800 0.025 Uiso 1 1 calc R . . . .
H10L H 0.1329 0.8507 0.0719 0.025 Uiso 1 1 calc R . . . .
C107 C 0.1008(3) 0.9132(2) 0.1633(4) 0.0222(13) Uani 1 1 d . . . . .
H10M H 0.0651 0.9247 0.1084 0.027 Uiso 1 1 calc R . . . .
H10N H 0.1008 0.9431 0.2025 0.027 Uiso 1 1 calc R . . . .
C108 C 0.0780(3) 0.8563(2) 0.1862(4) 0.0212(13) Uani 1 1 d . . . . .
C109 C 0.1175(3) 0.8341(2) 0.2645(4) 0.0217(13) Uani 1 1 d . . . . .
C110 C 0.0948(3) 0.7820(2) 0.2880(4) 0.0225(13) Uani 1 1 d . . . . .
C111 C 0.0337(3) 0.7549(2) 0.2340(4) 0.0283(15) Uani 1 1 d . . . . .
H111 H 0.0189 0.7200 0.2500 0.034 Uiso 1 1 calc R . . . .
C112 C -0.0070(3) 0.7773(3) 0.1566(4) 0.0280(15) Uani 1 1 d . . . . .
C113 C 0.0164(3) 0.8276(2) 0.1331(4) 0.0251(14) Uani 1 1 d . . . . .
H113 H -0.0102 0.8426 0.0799 0.030 Uiso 1 1 calc R . . . .
C114 C -0.0763(4) 0.7482(3) 0.0994(4) 0.0385(18) Uani 1 1 d . . . . .
H11A H -0.0653 0.7103 0.0834 0.058 Uiso 1 1 calc GR . . . .
H11B H -0.1003 0.7721 0.0506 0.058 Uiso 1 1 calc GR . . . .
H11C H -0.1079 0.7434 0.1273 0.058 Uiso 1 1 calc GR . . . .
C115 C 0.1155(4) 0.7142(3) 0.3942(4) 0.0361(17) Uani 1 1 d . . . . .
H11D H 0.1170 0.6805 0.3622 0.054 Uiso 1 1 calc GR . . . .
H11E H 0.0663 0.7201 0.3884 0.054 Uiso 1 1 calc GR . . . .
H11F H 0.1474 0.7079 0.4518 0.054 Uiso 1 1 calc GR . . . .
C116 C 0.3498(3) 0.9973(2) 0.3085(3) 0.0167(12) Uani 1 1 d . . . . .
H11G H 0.3867 1.0165 0.2953 0.020 Uiso 1 1 calc R . . . .
H11H H 0.3744 0.9802 0.3637 0.020 Uiso 1 1 calc R . . . .
C117 C 0.2973(3) 1.0423(2) 0.3107(3) 0.0168(12) Uani 1 1 d . . . . .
C118 C 0.2387(3) 1.0263(2) 0.3252(3) 0.0147(12) Uani 1 1 d . . . . .
C119 C 0.1915(3) 1.0697(2) 0.3274(4) 0.0215(13) Uani 1 1 d . . . . .
C120 C 0.2069(3) 1.1274(2) 0.3215(4) 0.0271(15) Uani 1 1 d . . . . .
H120 H 0.1758 1.1563 0.3256 0.033 Uiso 1 1 calc R . . . .
C121 C 0.2673(3) 1.1437(2) 0.3094(4) 0.0242(14) Uani 1 1 d . . . . .
C122 C 0.3110(3) 1.1007(2) 0.3027(4) 0.0236(14) Uani 1 1 d . . . . .
H122 H 0.3513 1.1109 0.2924 0.028 Uiso 1 1 calc R . . . .
C123 C 0.2841(4) 1.2063(3) 0.3023(5) 0.0408(18) Uani 1 1 d . . . . .
H12A H 0.2546 1.2200 0.2468 0.061 Uiso 1 1 calc GR . . . .
H12B H 0.3350 1.2103 0.3138 0.061 Uiso 1 1 calc GR . . . .
H12C H 0.2736 1.2293 0.3416 0.061 Uiso 1 1 calc GR . . . .
C124 C 0.0811(3) 1.0903(3) 0.3368(4) 0.0343(16) Uani 1 1 d . . . . .
H12D H 0.0616 1.1116 0.2851 0.051 Uiso 1 1 calc GR . . . .
H12E H 0.1043 1.1173 0.3821 0.051 Uiso 1 1 calc GR . . . .
H12F H 0.0421 1.0701 0.3438 0.051 Uiso 1 1 calc GR . . . .
C125 C 0.3129(3) 0.7849(2) 0.2983(4) 0.0216(13) Uani 1 1 d . . . . .
H12G H 0.2736 0.7735 0.3137 0.026 Uiso 1 1 calc R . . . .
H12H H 0.3251 0.7508 0.2737 0.026 Uiso 1 1 calc R . . . .
C126 C 0.3771(3) 0.8013(2) 0.3740(4) 0.0186(12) Uani 1 1 d . . . . .
C127 C 0.3740(3) 0.8479(2) 0.4222(4) 0.0197(13) Uani 1 1 d . . . . .
C128 C 0.4343(3) 0.8591(2) 0.4953(4) 0.0207(13) Uani 1 1 d . . . . .
C129 C 0.4946(3) 0.8244(2) 0.5216(4) 0.0239(14) Uani 1 1 d . . . . .
H129 H 0.5343 0.8326 0.5719 0.029 Uiso 1 1 calc R . . . .
C130 C 0.4976(3) 0.7775(3) 0.4747(4) 0.0269(14) Uani 1 1 d . . . . .
C131 C 0.4386(3) 0.7668(2) 0.4011(4) 0.0267(14) Uani 1 1 d . . . . .
H131 H 0.4403 0.7351 0.3685 0.032 Uiso 1 1 calc R . . . .
C132 C 0.5630(4) 0.7386(3) 0.5041(5) 0.046(2) Uani 1 1 d . . . . .
H13A H 0.6059 0.7617 0.5140 0.068 Uiso 1 1 calc GR . . . .
H13B H 0.5569 0.7094 0.4624 0.068 Uiso 1 1 calc GR . . . .
H13C H 0.5685 0.7195 0.5548 0.068 Uiso 1 1 calc GR . . . .
C133 C 0.4837(3) 0.9204(3) 0.6117(4) 0.0267(14) Uani 1 1 d . . . . .
H13D H 0.5262 0.9297 0.6023 0.040 Uiso 1 1 calc GR . . . .
H13E H 0.4942 0.8875 0.6490 0.040 Uiso 1 1 calc GR . . . .
H13F H 0.4706 0.9538 0.6360 0.040 Uiso 1 1 calc GR . . . .
C201 C 0.1875(3) 1.0080(2) 0.6875(3) 0.0200(13) Uani 1 1 d . . . . .
H20A H 0.1681 0.9895 0.7235 0.024 Uiso 1 1 calc R . . . .
H20B H 0.1825 1.0503 0.6908 0.024 Uiso 1 1 calc R . . . .
C202 C 0.2665(3) 0.9929(2) 0.7174(4) 0.0219(13) Uani 1 1 d . . . . .
H20C H 0.2894 1.0192 0.6921 0.026 Uiso 1 1 calc R . . . .
H20D H 0.2909 0.9979 0.7774 0.026 Uiso 1 1 calc R . . . .
C203 C 0.2536(3) 0.8904(2) 0.7455(3) 0.0209(13) Uani 1 1 d . . . . .
H20E H 0.2289 0.9118 0.7739 0.025 Uiso 1 1 calc R . . . .
H20F H 0.2973 0.8726 0.7875 0.025 Uiso 1 1 calc R . . . .
C204 C 0.2042(3) 0.8434(2) 0.6932(4) 0.0245(14) Uani 1 1 d . . . . .
H20G H 0.2328 0.8151 0.6781 0.029 Uiso 1 1 calc R . . . .
H20H H 0.1824 0.8229 0.7253 0.029 Uiso 1 1 calc R . . . .
C205 C 0.0921(3) 0.9009(2) 0.6340(4) 0.0217(13) Uani 1 1 d . . . . .
H20I H 0.1102 0.9069 0.6937 0.026 Uiso 1 1 calc R . . . .
H20J H 0.0468 0.8786 0.6157 0.026 Uiso 1 1 calc R . . . .
C206 C 0.0768(3) 0.9591(2) 0.5915(4) 0.0203(13) Uani 1 1 d . . . . .
H20K H 0.0458 0.9536 0.5326 0.024 Uiso 1 1 calc R . . . .
H20L H 0.0505 0.9836 0.6147 0.024 Uiso 1 1 calc R . . . .
C207 C 0.1296(3) 1.0364(2) 0.5402(4) 0.0181(12) Uani 1 1 d . . . . .
H20M H 0.1042 1.0203 0.4846 0.022 Uiso 1 1 calc R . . . .
H20N H 0.0973 1.0647 0.5487 0.022 Uiso 1 1 calc R . . . .
C208 C 0.1954(3) 1.0669(2) 0.5454(4) 0.0202(13) Uani 1 1 d . . . . .
C209 C 0.2494(3) 1.0368(2) 0.5336(3) 0.0160(12) Uani 1 1 d . . . . .
C210 C 0.3104(3) 1.0665(2) 0.5382(4) 0.0221(13) Uani 1 1 d . . . . .
C211 C 0.3168(3) 1.1259(2) 0.5511(4) 0.0266(14) Uani 1 1 d . . . . .
H211 H 0.3585 1.1455 0.5540 0.032 Uiso 1 1 calc R . . . .
C212 C 0.2611(3) 1.1567(2) 0.5599(4) 0.0279(15) Uani 1 1 d . . . . .
C213 C 0.2036(4) 1.1269(2) 0.5589(4) 0.0276(15) Uani 1 1 d . . . . .
H213 H 0.1673 1.1474 0.5678 0.033 Uiso 1 1 calc R . . . .
C214 C 0.2680(4) 1.2214(3) 0.5734(5) 0.0442(19) Uani 1 1 d . . . . .
H21A H 0.3146 1.2303 0.6182 0.066 Uiso 1 1 calc GR . . . .
H21B H 0.2293 1.2352 0.5874 0.066 Uiso 1 1 calc GR . . . .
H21C H 0.2645 1.2405 0.5234 0.066 Uiso 1 1 calc GR . . . .
C215 C 0.4215(3) 1.0607(3) 0.5266(4) 0.0327(16) Uani 1 1 d . . . . .
H21D H 0.4046 1.0873 0.4801 0.049 Uiso 1 1 calc GR . . . .
H21E H 0.4538 1.0321 0.5198 0.049 Uiso 1 1 calc GR . . . .
H21F H 0.4474 1.0824 0.5772 0.049 Uiso 1 1 calc GR . . . .
C216 C 0.3488(3) 0.9228(2) 0.7035(4) 0.0237(14) Uani 1 1 d . . . . .
H21G H 0.3827 0.9305 0.7608 0.028 Uiso 1 1 calc R . . . .
H21H H 0.3585 0.9515 0.6687 0.028 Uiso 1 1 calc R . . . .
C217 C 0.3642(3) 0.8629(2) 0.6801(4) 0.0215(13) Uani 1 1 d . . . . .
C218 C 0.3222(3) 0.8396(2) 0.6046(4) 0.0202(13) Uani 1 1 d . . . . .
C219 C 0.3427(4) 0.7856(2) 0.5832(4) 0.0276(15) Uani 1 1 d . . . . .
C220 C 0.4070(4) 0.7598(3) 0.6346(4) 0.0312(16) Uani 1 1 d . . . . .
H220 H 0.4217 0.7249 0.6185 0.037 Uiso 1 1 calc R . . . .
C221 C 0.4502(4) 0.7847(3) 0.7094(5) 0.0330(16) Uani 1 1 d . . . . .
C222 C 0.4274(3) 0.8351(2) 0.7318(4) 0.0269(14) Uani 1 1 d . . . . .
H222 H 0.4555 0.8513 0.7839 0.032 Uiso 1 1 calc R . . . .
C223 C 0.5218(4) 0.7573(3) 0.7636(5) 0.051(2) Uani 1 1 d . . . . .
H22A H 0.5133 0.7221 0.7883 0.076 Uiso 1 1 calc GR . . . .
H22B H 0.5502 0.7844 0.8067 0.076 Uiso 1 1 calc GR . . . .
H22C H 0.5480 0.7476 0.7306 0.076 Uiso 1 1 calc GR . . . .
C224 C 0.3147(5) 0.7113(3) 0.4826(5) 0.049(2) Uani 1 1 d . . . . .
H22D H 0.2772 0.7011 0.4290 0.073 Uiso 1 1 calc GR . . . .
H22E H 0.3192 0.6807 0.5218 0.073 Uiso 1 1 calc GR . . . .
H22F H 0.3606 0.7160 0.4785 0.073 Uiso 1 1 calc GR . . . .
C225 C 0.1139(3) 0.8194(2) 0.5563(4) 0.0220(14) Uani 1 1 d . . . . .
H22G H 0.0936 0.7902 0.5807 0.026 Uiso 1 1 calc R . . . .
H22H H 0.1529 0.8007 0.5464 0.026 Uiso 1 1 calc R . . . .
C226 C 0.0562(3) 0.8380(2) 0.4757(3) 0.0194(13) Uani 1 1 d . . . . .
C227 C 0.0683(3) 0.8813(2) 0.4289(4) 0.0201(13) Uani 1 1 d . . . . .
C228 C 0.0140(3) 0.8953(2) 0.3528(4) 0.0239(14) Uani 1 1 d . . . . .
C229 C -0.0491(3) 0.8633(3) 0.3206(4) 0.0295(15) Uani 1 1 d . . . . .
H229 H -0.0853 0.8725 0.2682 0.035 Uiso 1 1 calc R . . . .
C230 C -0.0599(4) 0.8173(3) 0.3650(4) 0.0326(16) Uani 1 1 d . . . . .
C231 C -0.0082(4) 0.8068(3) 0.4418(4) 0.0309(16) Uani 1 1 d . . . . .
H231 H -0.0163 0.7772 0.4735 0.037 Uiso 1 1 calc R . . . .
C232 C -0.1258(4) 0.7808(3) 0.3254(5) 0.047(2) Uani 1 1 d . . . . .
H23A H -0.1682 0.8056 0.3009 0.070 Uiso 1 1 calc GR . . . .
H23B H -0.1309 0.7559 0.3666 0.070 Uiso 1 1 calc GR . . . .
H23C H -0.1215 0.7569 0.2829 0.070 Uiso 1 1 calc GR . . . .
C233 C -0.0243(4) 0.9572(3) 0.2365(4) 0.0335(16) Uani 1 1 d . . . . .
H23D H -0.0328 0.9251 0.1983 0.050 Uiso 1 1 calc GR . . . .
H23E H -0.0077 0.9909 0.2165 0.050 Uiso 1 1 calc GR . . . .
H23F H -0.0691 0.9668 0.2410 0.050 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.80691(11) 0.45915(7) 0.58927(11) 0.0438(5) Uani 1 1 d . . . . .
O11 O 0.8548(3) 0.4265(2) 0.6585(3) 0.0497(14) Uani 1 1 d . . . . .
O12 O 0.7595(3) 0.4210(2) 0.5277(3) 0.0612(16) Uani 1 1 d . . . . .
O13 O 0.7659(3) 0.4975(2) 0.6163(3) 0.0626(17) Uani 1 1 d . . . . .
O14 O 0.8491(4) 0.4925(2) 0.5581(3) 0.0691(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu Ni1 2.9253(7) . ?
Lu Ni2 2.9178(7) . ?
Lu O101 2.195(4) . ?
Lu O103 2.206(4) . ?
Lu O105 2.216(4) . ?
Lu O201 2.204(3) . ?
Lu O203 2.222(4) . ?
Lu O205 2.213(4) . ?
Ni1 O101 2.073(4) . ?
Ni1 O103 2.085(3) . ?
Ni1 O105 2.053(4) . ?
Ni1 N101 2.062(5) . ?
Ni1 N102 2.058(4) . ?
Ni1 N103 2.066(4) . ?
Ni2 O201 2.058(4) . ?
Ni2 O203 2.049(4) . ?
Ni2 O205 2.065(4) . ?
Ni2 N201 2.052(4) . ?
Ni2 N202 2.054(5) . ?
Ni2 N203 2.063(5) . ?
O101 C109 1.353(7) . ?
O102 C110 1.370(7) . ?
O102 C115 1.423(7) . ?
O103 C118 1.339(6) . ?
O104 C119 1.363(7) . ?
O104 C124 1.421(6) . ?
O105 C127 1.329(7) . ?
O106 C128 1.379(6) . ?
O106 C133 1.413(7) . ?
O201 C209 1.348(6) . ?
O202 C210 1.375(6) . ?
O202 C215 1.412(7) . ?
O203 C218 1.345(7) . ?
O204 C219 1.366(8) . ?
O204 C224 1.425(7) . ?
O205 C227 1.354(7) . ?
O206 C228 1.368(7) . ?
O206 C233 1.421(7) . ?
N101 C101 1.485(7) . ?
N101 C106 1.496(7) . ?
N101 C107 1.491(7) . ?
N102 C102 1.494(7) . ?
N102 C103 1.479(7) . ?
N102 C116 1.479(7) . ?
N103 C104 1.492(7) . ?
N103 C105 1.489(7) . ?
N103 C125 1.498(7) . ?
N201 C201 1.499(7) . ?
N201 C206 1.496(7) . ?
N201 C207 1.502(7) . ?
N202 C202 1.505(7) . ?
N202 C203 1.492(7) . ?
N202 C216 1.482(7) . ?
N203 C204 1.503(7) . ?
N203 C205 1.482(7) . ?
N203 C225 1.499(7) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.535(8) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.529(7) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 C106 1.526(8) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C107 C108 1.513(8) . ?
C108 C109 1.400(8) . ?
C108 C113 1.395(8) . ?
C109 C110 1.421(8) . ?
C110 C111 1.374(8) . ?
C111 H111 0.9500 . ?
C111 C112 1.393(9) . ?
C112 C113 1.393(8) . ?
C112 C114 1.519(8) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C116 C117 1.512(7) . ?
C117 C118 1.383(7) . ?
C117 C122 1.403(7) . ?
C118 C119 1.408(7) . ?
C119 C120 1.391(8) . ?
C120 H120 0.9500 . ?
C120 C121 1.396(8) . ?
C121 C122 1.379(8) . ?
C121 C123 1.511(8) . ?
C122 H122 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C125 C126 1.495(8) . ?
C126 C127 1.405(8) . ?
C126 C131 1.398(8) . ?
C127 C128 1.402(8) . ?
C128 C129 1.381(8) . ?
C129 H129 0.9500 . ?
C129 C130 1.395(8) . ?
C130 C131 1.393(8) . ?
C130 C132 1.517(8) . ?
C131 H131 0.9500 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.518(8) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.518(8) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C205 C206 1.518(7) . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C207 C208 1.489(7) . ?
C208 C209 1.399(7) . ?
C208 C213 1.410(8) . ?
C209 C210 1.400(8) . ?
C210 C211 1.395(8) . ?
C211 H211 0.9500 . ?
C211 C212 1.412(8) . ?
C212 C213 1.362(8) . ?
C212 C214 1.518(8) . ?
C213 H213 0.9500 . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 H21D 0.9800 . ?
C215 H21E 0.9800 . ?
C215 H21F 0.9800 . ?
C216 H21G 0.9900 . ?
C216 H21H 0.9900 . ?
C216 C217 1.523(8) . ?
C217 C218 1.380(8) . ?
C217 C222 1.397(8) . ?
C218 C219 1.425(8) . ?
C219 C220 1.391(9) . ?
C220 H220 0.9500 . ?
C220 C221 1.392(10) . ?
C221 C222 1.380(9) . ?
C221 C223 1.521(9) . ?
C222 H222 0.9500 . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?
C224 H22D 0.9800 . ?
C224 H22E 0.9800 . ?
C224 H22F 0.9800 . ?
C225 H22G 0.9900 . ?
C225 H22H 0.9900 . ?
C225 C226 1.502(8) . ?
C226 C227 1.398(8) . ?
C226 C231 1.402(8) . ?
C227 C228 1.396(8) . ?
C228 C229 1.391(8) . ?
C229 H229 0.9500 . ?
C229 C230 1.405(9) . ?
C230 C231 1.368(9) . ?
C230 C232 1.499(9) . ?
C231 H231 0.9500 . ?
C232 H23A 0.9800 . ?
C232 H23B 0.9800 . ?
C232 H23C 0.9800 . ?
C233 H23D 0.9800 . ?
C233 H23E 0.9800 . ?
C233 H23F 0.9800 . ?
Cl1 O11 1.439(5) . ?
Cl1 O12 1.434(5) . ?
Cl1 O13 1.442(5) . ?
Cl1 O14 1.439(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni2 Lu Ni1 177.33(2) . . ?
O101 Lu Ni1 45.02(9) . . ?
O101 Lu Ni2 134.31(9) . . ?
O101 Lu O103 76.19(13) . . ?
O101 Lu O105 74.36(14) . . ?
O101 Lu O201 160.23(14) . . ?
O101 Lu O203 118.58(13) . . ?
O101 Lu O205 94.18(13) . . ?
O103 Lu Ni1 45.30(9) . . ?
O103 Lu Ni2 132.75(9) . . ?
O103 Lu O105 75.68(13) . . ?
O103 Lu O203 162.39(14) . . ?
O103 Lu O205 114.84(14) . . ?
O105 Lu Ni1 44.46(10) . . ?
O105 Lu Ni2 138.11(10) . . ?
O105 Lu O203 98.21(13) . . ?
O201 Lu Ni1 134.63(9) . . ?
O201 Lu Ni2 44.74(9) . . ?
O201 Lu O103 93.49(13) . . ?
O201 Lu O105 119.92(14) . . ?
O201 Lu O203 75.04(13) . . ?
O201 Lu O205 74.66(14) . . ?
O203 Lu Ni1 138.05(9) . . ?
O203 Lu Ni2 44.49(9) . . ?
O205 Lu Ni1 133.06(10) . . ?
O205 Lu Ni2 44.90(10) . . ?
O205 Lu O105 162.62(13) . . ?
O205 Lu O203 75.51(14) . . ?
O101 Ni1 Lu 48.50(10) . . ?
O101 Ni1 O103 81.54(14) . . ?
O103 Ni1 Lu 48.77(10) . . ?
O105 Ni1 Lu 49.12(10) . . ?
O105 Ni1 O101 80.49(15) . . ?
O105 Ni1 O103 81.93(15) . . ?
O105 Ni1 N101 173.02(16) . . ?
O105 Ni1 N102 99.64(17) . . ?
O105 Ni1 N103 93.73(17) . . ?
N101 Ni1 Lu 126.84(13) . . ?
N101 Ni1 O101 92.76(16) . . ?
N101 Ni1 O103 98.95(16) . . ?
N101 Ni1 N103 85.86(18) . . ?
N102 Ni1 Lu 126.25(12) . . ?
N102 Ni1 O101 172.32(15) . . ?
N102 Ni1 O103 90.87(15) . . ?
N102 Ni1 N101 87.29(18) . . ?
N102 Ni1 N103 85.87(17) . . ?
N103 Ni1 Lu 130.36(13) . . ?
N103 Ni1 O101 101.80(16) . . ?
N103 Ni1 O103 174.07(17) . . ?
O201 Ni2 Lu 48.92(10) . . ?
O201 Ni2 O205 81.03(14) . . ?
O201 Ni2 N203 172.91(17) . . ?
O203 Ni2 Lu 49.43(10) . . ?
O203 Ni2 O201 82.02(15) . . ?
O203 Ni2 O205 82.59(15) . . ?
O203 Ni2 N201 175.04(17) . . ?
O203 Ni2 N202 92.80(17) . . ?
O203 Ni2 N203 98.04(16) . . ?
O205 Ni2 Lu 49.15(10) . . ?
N201 Ni2 Lu 127.77(13) . . ?
N201 Ni2 O201 93.22(16) . . ?
N201 Ni2 O205 98.09(17) . . ?
N201 Ni2 N202 86.61(18) . . ?
N201 Ni2 N203 86.86(17) . . ?
N202 Ni2 Lu 128.11(13) . . ?
N202 Ni2 O201 99.68(17) . . ?
N202 Ni2 O205 175.21(17) . . ?
N202 Ni2 N203 87.41(18) . . ?
N203 Ni2 Lu 126.27(13) . . ?
N203 Ni2 O205 91.94(17) . . ?
Ni1 O101 Lu 86.47(13) . . ?
C109 O101 Lu 146.4(3) . . ?
C109 O101 Ni1 122.5(3) . . ?
C110 O102 C115 116.4(5) . . ?
Ni1 O103 Lu 85.92(13) . . ?
C118 O103 Lu 140.7(3) . . ?
C118 O103 Ni1 125.4(3) . . ?
C119 O104 C124 118.0(5) . . ?
Ni1 O105 Lu 86.42(14) . . ?
C127 O105 Lu 144.1(3) . . ?
C127 O105 Ni1 123.7(3) . . ?
C128 O106 C133 117.2(5) . . ?
Ni2 O201 Lu 86.34(13) . . ?
C209 O201 Lu 144.7(3) . . ?
C209 O201 Ni2 122.9(3) . . ?
C210 O202 C215 117.0(4) . . ?
Ni2 O203 Lu 86.08(13) . . ?
C218 O203 Lu 137.7(3) . . ?
C218 O203 Ni2 125.3(3) . . ?
C219 O204 C224 117.9(5) . . ?
Ni2 O205 Lu 85.95(14) . . ?
C227 O205 Lu 137.3(3) . . ?
C227 O205 Ni2 126.0(3) . . ?
C228 O206 C233 117.6(5) . . ?
C101 N101 Ni1 101.5(3) . . ?
C101 N101 C106 112.7(4) . . ?
C101 N101 C107 110.8(4) . . ?
C106 N101 Ni1 108.7(3) . . ?
C107 N101 Ni1 109.2(3) . . ?
C107 N101 C106 113.2(4) . . ?
C102 N102 Ni1 107.6(3) . . ?
C103 N102 Ni1 104.5(3) . . ?
C103 N102 C102 112.2(4) . . ?
C116 N102 Ni1 111.4(3) . . ?
C116 N102 C102 112.6(4) . . ?
C116 N102 C103 108.4(4) . . ?
C104 N103 Ni1 108.4(3) . . ?
C104 N103 C125 111.9(4) . . ?
C105 N103 Ni1 104.2(3) . . ?
C105 N103 C104 111.9(4) . . ?
C105 N103 C125 110.4(4) . . ?
C125 N103 Ni1 109.7(3) . . ?
C201 N201 Ni2 108.1(3) . . ?
C201 N201 C207 113.0(4) . . ?
C206 N201 Ni2 102.8(3) . . ?
C206 N201 C201 111.7(4) . . ?
C206 N201 C207 110.8(4) . . ?
C207 N201 Ni2 110.0(3) . . ?
C202 N202 Ni2 104.0(3) . . ?
C203 N202 Ni2 107.8(3) . . ?
C203 N202 C202 110.8(4) . . ?
C216 N202 Ni2 111.3(4) . . ?
C216 N202 C202 109.0(4) . . ?
C216 N202 C203 113.5(4) . . ?
C204 N203 Ni2 102.2(3) . . ?
C205 N203 Ni2 107.7(3) . . ?
C205 N203 C204 112.3(4) . . ?
C205 N203 C225 114.2(4) . . ?
C225 N203 Ni2 110.5(3) . . ?
C225 N203 C204 109.3(4) . . ?
N101 C101 H10A 109.3 . . ?
N101 C101 H10B 109.3 . . ?
N101 C101 C102 111.7(4) . . ?
H10A C101 H10B 107.9 . . ?
C102 C101 H10A 109.3 . . ?
C102 C101 H10B 109.3 . . ?
N102 C102 C101 110.9(4) . . ?
N102 C102 H10C 109.5 . . ?
N102 C102 H10D 109.5 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 108.0 . . ?
N102 C103 H10E 109.5 . . ?
N102 C103 H10F 109.5 . . ?
N102 C103 C104 110.9(4) . . ?
H10E C103 H10F 108.1 . . ?
C104 C103 H10E 109.5 . . ?
C104 C103 H10F 109.5 . . ?
N103 C104 C103 111.8(4) . . ?
N103 C104 H10G 109.3 . . ?
N103 C104 H10H 109.3 . . ?
C103 C104 H10G 109.3 . . ?
C103 C104 H10H 109.3 . . ?
H10G C104 H10H 107.9 . . ?
N103 C105 H10I 109.5 . . ?
N103 C105 H10J 109.5 . . ?
N103 C105 C106 110.7(4) . . ?
H10I C105 H10J 108.1 . . ?
C106 C105 H10I 109.5 . . ?
C106 C105 H10J 109.5 . . ?
N101 C106 C105 111.4(4) . . ?
N101 C106 H10K 109.3 . . ?
N101 C106 H10L 109.3 . . ?
C105 C106 H10K 109.3 . . ?
C105 C106 H10L 109.3 . . ?
H10K C106 H10L 108.0 . . ?
N101 C107 H10M 109.0 . . ?
N101 C107 H10N 109.0 . . ?
N101 C107 C108 113.1(5) . . ?
H10M C107 H10N 107.8 . . ?
C108 C107 H10M 109.0 . . ?
C108 C107 H10N 109.0 . . ?
C109 C108 C107 118.9(5) . . ?
C113 C108 C107 121.7(5) . . ?
C113 C108 C109 119.4(5) . . ?
O101 C109 C108 121.4(5) . . ?
O101 C109 C110 119.2(5) . . ?
C108 C109 C110 119.4(6) . . ?
O102 C110 C109 114.1(5) . . ?
O102 C110 C111 126.4(5) . . ?
C111 C110 C109 119.5(6) . . ?
C110 C111 H111 119.2 . . ?
C110 C111 C112 121.6(6) . . ?
C112 C111 H111 119.2 . . ?
C111 C112 C114 120.8(6) . . ?
C113 C112 C111 118.6(6) . . ?
C113 C112 C114 120.6(6) . . ?
C108 C113 H113 119.3 . . ?
C112 C113 C108 121.4(6) . . ?
C112 C113 H113 119.3 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O102 C115 H11D 109.5 . . ?
O102 C115 H11E 109.5 . . ?
O102 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
N102 C116 H11G 108.6 . . ?
N102 C116 H11H 108.6 . . ?
N102 C116 C117 114.6(4) . . ?
H11G C116 H11H 107.6 . . ?
C117 C116 H11G 108.6 . . ?
C117 C116 H11H 108.6 . . ?
C118 C117 C116 120.2(5) . . ?
C118 C117 C122 120.4(5) . . ?
C122 C117 C116 119.3(5) . . ?
O103 C118 C117 122.5(5) . . ?
O103 C118 C119 119.1(5) . . ?
C117 C118 C119 118.4(5) . . ?
O104 C119 C118 114.3(5) . . ?
O104 C119 C120 125.4(5) . . ?
C120 C119 C118 120.3(5) . . ?
C119 C120 H120 119.4 . . ?
C119 C120 C121 121.1(5) . . ?
C121 C120 H120 119.4 . . ?
C120 C121 C123 121.4(5) . . ?
C122 C121 C120 118.0(5) . . ?
C122 C121 C123 120.6(6) . . ?
C117 C122 H122 119.2 . . ?
C121 C122 C117 121.6(5) . . ?
C121 C122 H122 119.2 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
O104 C124 H12D 109.5 . . ?
O104 C124 H12E 109.5 . . ?
O104 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
N103 C125 H12G 108.7 . . ?
N103 C125 H12H 108.7 . . ?
H12G C125 H12H 107.6 . . ?
C126 C125 N103 114.1(4) . . ?
C126 C125 H12G 108.7 . . ?
C126 C125 H12H 108.7 . . ?
C127 C126 C125 120.6(5) . . ?
C131 C126 C125 119.6(5) . . ?
C131 C126 C127 119.5(5) . . ?
O105 C127 C126 122.9(5) . . ?
O105 C127 C128 118.9(5) . . ?
C128 C127 C126 118.2(5) . . ?
O106 C128 C127 113.2(5) . . ?
O106 C128 C129 125.0(5) . . ?
C129 C128 C127 121.7(5) . . ?
C128 C129 H129 119.8 . . ?
C128 C129 C130 120.3(6) . . ?
C130 C129 H129 119.8 . . ?
C129 C130 C132 120.6(6) . . ?
C131 C130 C129 118.5(5) . . ?
C131 C130 C132 120.9(6) . . ?
C126 C131 H131 119.1 . . ?
C130 C131 C126 121.7(6) . . ?
C130 C131 H131 119.1 . . ?
C130 C132 H13A 109.5 . . ?
C130 C132 H13B 109.5 . . ?
C130 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
O106 C133 H13D 109.5 . . ?
O106 C133 H13E 109.5 . . ?
O106 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
N201 C201 H20A 109.3 . . ?
N201 C201 H20B 109.3 . . ?
N201 C201 C202 111.8(4) . . ?
H20A C201 H20B 107.9 . . ?
C202 C201 H20A 109.3 . . ?
C202 C201 H20B 109.3 . . ?
N202 C202 C201 110.1(4) . . ?
N202 C202 H20C 109.6 . . ?
N202 C202 H20D 109.6 . . ?
C201 C202 H20C 109.6 . . ?
C201 C202 H20D 109.6 . . ?
H20C C202 H20D 108.2 . . ?
N202 C203 H20E 109.3 . . ?
N202 C203 H20F 109.3 . . ?
N202 C203 C204 111.8(5) . . ?
H20E C203 H20F 107.9 . . ?
C204 C203 H20E 109.3 . . ?
C204 C203 H20F 109.3 . . ?
N203 C204 C203 111.9(4) . . ?
N203 C204 H20G 109.2 . . ?
N203 C204 H20H 109.2 . . ?
C203 C204 H20G 109.2 . . ?
C203 C204 H20H 109.2 . . ?
H20G C204 H20H 107.9 . . ?
N203 C205 H20I 109.2 . . ?
N203 C205 H20J 109.2 . . ?
N203 C205 C206 112.2(4) . . ?
H20I C205 H20J 107.9 . . ?
C206 C205 H20I 109.2 . . ?
C206 C205 H20J 109.2 . . ?
N201 C206 C205 111.2(4) . . ?
N201 C206 H20K 109.4 . . ?
N201 C206 H20L 109.4 . . ?
C205 C206 H20K 109.4 . . ?
C205 C206 H20L 109.4 . . ?
H20K C206 H20L 108.0 . . ?
N201 C207 H20M 108.8 . . ?
N201 C207 H20N 108.8 . . ?
H20M C207 H20N 107.7 . . ?
C208 C207 N201 113.6(5) . . ?
C208 C207 H20M 108.8 . . ?
C208 C207 H20N 108.8 . . ?
C209 C208 C207 120.4(5) . . ?
C209 C208 C213 118.3(5) . . ?
C213 C208 C207 121.2(5) . . ?
O201 C209 C208 121.9(5) . . ?
O201 C209 C210 118.6(5) . . ?
C208 C209 C210 119.4(5) . . ?
O202 C210 C209 114.8(5) . . ?
O202 C210 C211 124.2(5) . . ?
C211 C210 C209 121.0(5) . . ?
C210 C211 H211 120.2 . . ?
C210 C211 C212 119.7(5) . . ?
C212 C211 H211 120.2 . . ?
C211 C212 C214 119.6(6) . . ?
C213 C212 C211 118.6(5) . . ?
C213 C212 C214 121.8(6) . . ?
C208 C213 H213 118.5 . . ?
C212 C213 C208 122.9(6) . . ?
C212 C213 H213 118.5 . . ?
C212 C214 H21A 109.5 . . ?
C212 C214 H21B 109.5 . . ?
C212 C214 H21C 109.5 . . ?
H21A C214 H21B 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
O202 C215 H21D 109.5 . . ?
O202 C215 H21E 109.5 . . ?
O202 C215 H21F 109.5 . . ?
H21D C215 H21E 109.5 . . ?
H21D C215 H21F 109.5 . . ?
H21E C215 H21F 109.5 . . ?
N202 C216 H21G 108.5 . . ?
N202 C216 H21H 108.5 . . ?
N202 C216 C217 114.9(5) . . ?
H21G C216 H21H 107.5 . . ?
C217 C216 H21G 108.5 . . ?
C217 C216 H21H 108.5 . . ?
C218 C217 C216 121.0(5) . . ?
C218 C217 C222 119.9(6) . . ?
C222 C217 C216 118.5(6) . . ?
O203 C218 C217 123.7(5) . . ?
O203 C218 C219 117.7(5) . . ?
C217 C218 C219 118.5(6) . . ?
O204 C219 C218 114.8(6) . . ?
O204 C219 C220 124.9(6) . . ?
C220 C219 C218 120.3(6) . . ?
C219 C220 H220 119.8 . . ?
C219 C220 C221 120.5(6) . . ?
C221 C220 H220 119.8 . . ?
C220 C221 C223 119.9(6) . . ?
C222 C221 C220 118.7(6) . . ?
C222 C221 C223 121.4(7) . . ?
C217 C222 H222 119.0 . . ?
C221 C222 C217 121.9(6) . . ?
C221 C222 H222 119.0 . . ?
C221 C223 H22A 109.5 . . ?
C221 C223 H22B 109.5 . . ?
C221 C223 H22C 109.5 . . ?
H22A C223 H22B 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
O204 C224 H22D 109.5 . . ?
O204 C224 H22E 109.5 . . ?
O204 C224 H22F 109.5 . . ?
H22D C224 H22E 109.5 . . ?
H22D C224 H22F 109.5 . . ?
H22E C224 H22F 109.5 . . ?
N203 C225 H22G 108.6 . . ?
N203 C225 H22H 108.6 . . ?
N203 C225 C226 114.7(4) . . ?
H22G C225 H22H 107.6 . . ?
C226 C225 H22G 108.6 . . ?
C226 C225 H22H 108.6 . . ?
C227 C226 C225 121.6(5) . . ?
C227 C226 C231 118.7(6) . . ?
C231 C226 C225 119.3(5) . . ?
O205 C227 C226 121.6(5) . . ?
O205 C227 C228 118.9(5) . . ?
C228 C227 C226 119.5(5) . . ?
O206 C228 C227 115.1(5) . . ?
O206 C228 C229 124.7(6) . . ?
C229 C228 C227 120.2(6) . . ?
C228 C229 H229 119.7 . . ?
C228 C229 C230 120.6(6) . . ?
C230 C229 H229 119.7 . . ?
C229 C230 C232 118.9(6) . . ?
C231 C230 C229 118.2(6) . . ?
C231 C230 C232 122.9(6) . . ?
C226 C231 H231 118.7 . . ?
C230 C231 C226 122.5(6) . . ?
C230 C231 H231 118.7 . . ?
C230 C232 H23A 109.5 . . ?
C230 C232 H23B 109.5 . . ?
C230 C232 H23C 109.5 . . ?
H23A C232 H23B 109.5 . . ?
H23A C232 H23C 109.5 . . ?
H23B C232 H23C 109.5 . . ?
O206 C233 H23D 109.5 . . ?
O206 C233 H23E 109.5 . . ?
O206 C233 H23F 109.5 . . ?
H23D C233 H23E 109.5 . . ?
H23D C233 H23F 109.5 . . ?
H23E C233 H23F 109.5 . . ?
O11 Cl1 O13 108.3(3) . . ?
O12 Cl1 O11 110.0(3) . . ?
O12 Cl1 O13 109.9(4) . . ?
O12 Cl1 O14 110.6(3) . . ?
O14 Cl1 O11 108.6(4) . . ?
O14 Cl1 O13 109.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu O101 C109 C108 109.4(7) . . . . ?
Lu O101 C109 C110 -72.5(8) . . . . ?
Lu O103 C118 C117 106.9(6) . . . . ?
Lu O103 C118 C119 -75.0(7) . . . . ?
Lu O105 C127 C126 113.2(6) . . . . ?
Lu O105 C127 C128 -69.0(8) . . . . ?
Lu O201 C209 C208 107.6(6) . . . . ?
Lu O201 C209 C210 -75.7(8) . . . . ?
Lu O203 C218 C217 107.5(6) . . . . ?
Lu O203 C218 C219 -72.7(7) . . . . ?
Lu O205 C227 C226 104.0(6) . . . . ?
Lu O205 C227 C228 -76.1(7) . . . . ?
Ni1 O101 C109 C108 -36.2(7) . . . . ?
Ni1 O101 C109 C110 141.9(4) . . . . ?
Ni1 O103 C118 C117 -30.0(7) . . . . ?
Ni1 O103 C118 C119 148.0(4) . . . . ?
Ni1 O105 C127 C126 -29.2(7) . . . . ?
Ni1 O105 C127 C128 148.7(4) . . . . ?
Ni1 N101 C101 C102 47.9(5) . . . . ?
Ni1 N101 C106 C105 20.4(5) . . . . ?
Ni1 N101 C107 C108 -67.9(5) . . . . ?
Ni1 N102 C102 C101 19.0(5) . . . . ?
Ni1 N102 C103 C104 45.2(5) . . . . ?
Ni1 N102 C116 C117 -66.4(5) . . . . ?
Ni1 N103 C104 C103 19.0(5) . . . . ?
Ni1 N103 C105 C106 45.5(5) . . . . ?
Ni1 N103 C125 C126 -64.5(5) . . . . ?
Ni2 O201 C209 C208 -33.8(7) . . . . ?
Ni2 O201 C209 C210 142.9(4) . . . . ?
Ni2 O203 C218 C217 -23.3(7) . . . . ?
Ni2 O203 C218 C219 156.5(4) . . . . ?
Ni2 O205 C227 C226 -27.1(7) . . . . ?
Ni2 O205 C227 C228 152.7(4) . . . . ?
Ni2 N201 C201 C202 21.9(5) . . . . ?
Ni2 N201 C206 C205 45.8(5) . . . . ?
Ni2 N201 C207 C208 -65.8(5) . . . . ?
Ni2 N202 C202 C201 45.3(5) . . . . ?
Ni2 N202 C203 C204 19.9(5) . . . . ?
Ni2 N202 C216 C217 -63.7(5) . . . . ?
Ni2 N203 C204 C203 45.0(5) . . . . ?
Ni2 N203 C205 C206 19.3(5) . . . . ?
Ni2 N203 C225 C226 -66.1(5) . . . . ?
O101 C109 C110 O102 0.5(7) . . . . ?
O101 C109 C110 C111 -179.5(5) . . . . ?
O102 C110 C111 C112 179.8(5) . . . . ?
O103 C118 C119 O104 -2.9(8) . . . . ?
O103 C118 C119 C120 176.9(5) . . . . ?
O104 C119 C120 C121 -177.2(6) . . . . ?
O105 C127 C128 O106 0.8(7) . . . . ?
O105 C127 C128 C129 179.8(5) . . . . ?
O106 C128 C129 C130 -179.9(5) . . . . ?
O201 C209 C210 O202 -0.5(8) . . . . ?
O201 C209 C210 C211 -179.5(5) . . . . ?
O202 C210 C211 C212 -178.7(6) . . . . ?
O203 C218 C219 O204 -3.4(7) . . . . ?
O203 C218 C219 C220 174.6(5) . . . . ?
O204 C219 C220 C221 -178.7(5) . . . . ?
O205 C227 C228 O206 -4.8(7) . . . . ?
O205 C227 C228 C229 174.7(5) . . . . ?
O206 C228 C229 C230 -179.0(5) . . . . ?
N101 C101 C102 N102 -47.2(6) . . . . ?
N101 C107 C108 C109 64.0(7) . . . . ?
N101 C107 C108 C113 -120.2(6) . . . . ?
N102 C103 C104 N103 -44.3(6) . . . . ?
N102 C116 C117 C118 56.3(7) . . . . ?
N102 C116 C117 C122 -127.6(5) . . . . ?
N103 C105 C106 N101 -45.4(6) . . . . ?
N103 C125 C126 C127 59.8(7) . . . . ?
N103 C125 C126 C131 -126.2(5) . . . . ?
N201 C201 C202 N202 -46.3(6) . . . . ?
N201 C207 C208 C209 60.1(7) . . . . ?
N201 C207 C208 C213 -122.6(6) . . . . ?
N202 C203 C204 N203 -45.5(6) . . . . ?
N202 C216 C217 C218 54.8(7) . . . . ?
N202 C216 C217 C222 -134.1(5) . . . . ?
N203 C205 C206 N201 -45.5(6) . . . . ?
N203 C225 C226 C227 55.1(7) . . . . ?
N203 C225 C226 C231 -132.6(5) . . . . ?
C101 N101 C106 C105 132.2(5) . . . . ?
C101 N101 C107 C108 -178.9(5) . . . . ?
C102 N102 C103 C104 -71.0(6) . . . . ?
C102 N102 C116 C117 54.5(6) . . . . ?
C103 N102 C102 C101 133.4(5) . . . . ?
C103 N102 C116 C117 179.1(5) . . . . ?
C104 N103 C105 C106 -71.5(6) . . . . ?
C104 N103 C125 C126 55.9(6) . . . . ?
C105 N103 C104 C103 133.4(5) . . . . ?
C105 N103 C125 C126 -178.8(5) . . . . ?
C106 N101 C101 C102 -68.2(6) . . . . ?
C106 N101 C107 C108 53.3(6) . . . . ?
C107 N101 C101 C102 163.8(4) . . . . ?
C107 N101 C106 C105 -101.1(5) . . . . ?
C107 C108 C109 O101 -4.7(8) . . . . ?
C107 C108 C109 C110 177.2(5) . . . . ?
C107 C108 C113 C112 -175.5(5) . . . . ?
C108 C109 C110 O102 178.6(5) . . . . ?
C108 C109 C110 C111 -1.4(8) . . . . ?
C109 C108 C113 C112 0.3(9) . . . . ?
C109 C110 C111 C112 -0.2(9) . . . . ?
C110 C111 C112 C113 1.8(9) . . . . ?
C110 C111 C112 C114 -177.1(6) . . . . ?
C111 C112 C113 C108 -1.9(9) . . . . ?
C113 C108 C109 O101 179.5(5) . . . . ?
C113 C108 C109 C110 1.4(8) . . . . ?
C114 C112 C113 C108 177.1(6) . . . . ?
C115 O102 C110 C109 175.5(5) . . . . ?
C115 O102 C110 C111 -4.5(9) . . . . ?
C116 N102 C102 C101 -104.1(5) . . . . ?
C116 N102 C103 C104 164.1(4) . . . . ?
C116 C117 C118 O103 -2.5(8) . . . . ?
C116 C117 C118 C119 179.5(5) . . . . ?
C116 C117 C122 C121 -175.8(5) . . . . ?
C117 C118 C119 O104 175.2(5) . . . . ?
C117 C118 C119 C120 -5.0(8) . . . . ?
C118 C117 C122 C121 0.3(9) . . . . ?
C118 C119 C120 C121 3.0(9) . . . . ?
C119 C120 C121 C122 0.7(9) . . . . ?
C119 C120 C121 C123 179.6(6) . . . . ?
C120 C121 C122 C117 -2.4(9) . . . . ?
C122 C117 C118 O103 -178.6(5) . . . . ?
C122 C117 C118 C119 3.4(8) . . . . ?
C123 C121 C122 C117 178.8(6) . . . . ?
C124 O104 C119 C118 -178.6(5) . . . . ?
C124 O104 C119 C120 1.5(9) . . . . ?
C125 N103 C104 C103 -102.1(5) . . . . ?
C125 N103 C105 C106 163.2(4) . . . . ?
C125 C126 C127 O105 -6.3(8) . . . . ?
C125 C126 C127 C128 175.9(5) . . . . ?
C125 C126 C131 C130 -174.6(5) . . . . ?
C126 C127 C128 O106 178.8(5) . . . . ?
C126 C127 C128 C129 -2.3(8) . . . . ?
C127 C126 C131 C130 -0.5(9) . . . . ?
C127 C128 C129 C130 1.3(9) . . . . ?
C128 C129 C130 C131 0.2(9) . . . . ?
C128 C129 C130 C132 -178.7(6) . . . . ?
C129 C130 C131 C126 -0.5(9) . . . . ?
C131 C126 C127 O105 179.7(5) . . . . ?
C131 C126 C127 C128 1.9(8) . . . . ?
C132 C130 C131 C126 178.4(6) . . . . ?
C133 O106 C128 C127 179.1(5) . . . . ?
C133 O106 C128 C129 0.2(8) . . . . ?
C201 N201 C206 C205 -69.8(5) . . . . ?
C201 N201 C207 C208 55.0(6) . . . . ?
C202 N202 C203 C204 133.1(5) . . . . ?
C202 N202 C216 C217 -177.8(5) . . . . ?
C203 N202 C202 C201 -70.3(6) . . . . ?
C203 N202 C216 C217 58.2(6) . . . . ?
C204 N203 C205 C206 131.1(5) . . . . ?
C204 N203 C225 C226 -177.8(5) . . . . ?
C205 N203 C204 C203 -70.1(6) . . . . ?
C205 N203 C225 C226 55.4(6) . . . . ?
C206 N201 C201 C202 134.3(5) . . . . ?
C206 N201 C207 C208 -178.8(4) . . . . ?
C207 N201 C201 C202 -100.0(5) . . . . ?
C207 N201 C206 C205 163.2(4) . . . . ?
C207 C208 C209 O201 -3.8(8) . . . . ?
C207 C208 C209 C210 179.6(5) . . . . ?
C207 C208 C213 C212 -176.5(6) . . . . ?
C208 C209 C210 O202 176.3(5) . . . . ?
C208 C209 C210 C211 -2.7(9) . . . . ?
C209 C208 C213 C212 0.8(9) . . . . ?
C209 C210 C211 C212 0.2(9) . . . . ?
C210 C211 C212 C213 2.8(10) . . . . ?
C210 C211 C212 C214 -179.7(6) . . . . ?
C211 C212 C213 C208 -3.3(10) . . . . ?
C213 C208 C209 O201 178.9(5) . . . . ?
C213 C208 C209 C210 2.2(8) . . . . ?
C214 C212 C213 C208 179.2(6) . . . . ?
C215 O202 C210 C209 173.9(5) . . . . ?
C215 O202 C210 C211 -7.2(9) . . . . ?
C216 N202 C202 C201 164.0(5) . . . . ?
C216 N202 C203 C204 -103.9(5) . . . . ?
C216 C217 C218 O203 -5.7(8) . . . . ?
C216 C217 C218 C219 174.5(5) . . . . ?
C216 C217 C222 C221 -170.5(5) . . . . ?
C217 C218 C219 O204 176.4(5) . . . . ?
C217 C218 C219 C220 -5.6(8) . . . . ?
C218 C217 C222 C221 0.8(9) . . . . ?
C218 C219 C220 C221 3.5(9) . . . . ?
C219 C220 C221 C222 0.7(9) . . . . ?
C219 C220 C221 C223 -177.6(6) . . . . ?
C220 C221 C222 C217 -2.9(9) . . . . ?
C222 C217 C218 O203 -176.8(5) . . . . ?
C222 C217 C218 C219 3.5(8) . . . . ?
C223 C221 C222 C217 175.4(6) . . . . ?
C224 O204 C219 C218 177.4(5) . . . . ?
C224 O204 C219 C220 -0.5(8) . . . . ?
C225 N203 C204 C203 162.1(5) . . . . ?
C225 N203 C205 C206 -103.7(5) . . . . ?
C225 C226 C227 O205 -2.9(8) . . . . ?
C225 C226 C227 C228 177.3(5) . . . . ?
C225 C226 C231 C230 -172.9(6) . . . . ?
C226 C227 C228 O206 175.1(5) . . . . ?
C226 C227 C228 C229 -5.5(8) . . . . ?
C227 C226 C231 C230 -0.4(9) . . . . ?
C227 C228 C229 C230 1.5(9) . . . . ?
C228 C229 C230 C231 2.9(9) . . . . ?
C228 C229 C230 C232 -174.9(6) . . . . ?
C229 C230 C231 C226 -3.5(9) . . . . ?
C231 C226 C227 O205 -175.3(5) . . . . ?
C231 C226 C227 C228 4.9(8) . . . . ?
C232 C230 C231 C226 174.2(6) . . . . ?
C233 O206 C228 C227 179.6(5) . . . . ?
C233 O206 C228 C229 0.1(8) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9 31 -6 0.0414 9.0010 31.0013 -6.0009 -0.0014 0.1370 -0.9949
11 -10 -24 0.0861 10.9978 -10.0005 -24.0034 0.0259 0.9709 0.2043
-11 11 24 0.0581 -10.9978 11.0005 24.0034 -0.0192 -0.9744 -0.2339
-10 -30 8 0.0194 -10.0008 -30.0013 8.0012 0.0034 -0.2186 0.9736
25 -7 1 0.0089 25.0040 -7.0006 0.9969 -0.9946 0.0410 -0.0080
-25 7 -1 0.0089 -25.0040 7.0006 -0.9969 0.9946 -0.0410 0.0080

_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            20.4931(5)
_cell_oxdiff_length_b            23.2043(4)
_cell_oxdiff_length_c            18.0318(5)
_cell_oxdiff_angle_alpha         89.9762(18)
_cell_oxdiff_angle_beta          114.776(3)
_cell_oxdiff_angle_gamma         89.9828(18)
_cell_oxdiff_volume              7785.4(3)
_cell_oxdiff_measurement_reflns_used 13341
_diffrn_measurement_specimen_support 'polyimid foil'


