#------------------------------------------------------------------------------
#$Date: 2019-11-23 08:20:47 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232541 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/78/4347859.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4347859
loop_
_publ_author_name
'Griffiths, Kieran'
'Kumar, Prashant'
'Mattock, James D.'
'Abdul-Sada, Alaa'
'Pitak, Mateusz B.'
'Coles, Simon J.'
'Navarro, Oscar'
'Vargas, Alfredo'
'Kostakis, George E.'
_publ_section_title
;
 Efficient Ni(II)2Ln(III)2 Electrocyclization Catalysts for the Synthesis
 of trans-4,5-Diaminocyclopent-2-enones from 2-Furaldehyde and Primary or
 Secondary Amines.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6988
_journal_page_last               6994
_journal_paper_doi               10.1021/acs.inorgchem.6b00720
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C90 H82 Cl2 N6 Ni2 O14 Y2'
_chemical_formula_sum            'C90 H82 Cl2 N6 Ni2 O14 Y2'
_chemical_formula_weight         1837.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-07-08
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                100.653(4)
_cell_angle_beta                 101.291(5)
_cell_angle_gamma                103.269(4)
_cell_formula_units_Z            1
_cell_length_a                   12.4631(7)
_cell_length_b                   12.9437(6)
_cell_length_c                   15.0457(10)
_cell_measurement_reflns_used    5570
_cell_measurement_temperature    173
_cell_measurement_theta_max      50.9580
_cell_measurement_theta_min      4.1630
_cell_volume                     2248.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -29.00    9.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   30.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega   18.00   69.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
  3 omega   32.00   71.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega   12.00   62.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
  5 omega  -19.00    6.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega -113.00  -87.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  125.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   12.00   83.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0152  -95.0000   60.0000 71

#__ type_ start__ end____ width___ exp.time_
  8 omega   -3.00  141.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0152    0.0000   60.0000 144

#__ type_ start__ end____ width___ exp.time_
  9 omega   83.00  137.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0152  125.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
 10 omega   -3.00   62.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0152  -45.0000  -60.0000 65

#__ type_ start__ end____ width___ exp.time_
 11 omega  103.00  128.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0152  125.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega    9.00   55.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0152  -30.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
 13 omega   13.00   67.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0152  -45.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
 14 omega   30.00   95.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0152  -77.0000  -90.0000 65

#__ type_ start__ end____ width___ exp.time_
 15 omega   72.00  107.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0152  -93.0000  149.3886 35

#__ type_ start__ end____ width___ exp.time_
 16 omega   34.00   92.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0152  -77.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 17 omega   61.00   87.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0152 -106.0000    8.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega    8.00   33.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0152  -93.0000  149.3886 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1095876000
_diffrn_orient_matrix_UB_12      -0.0896301000
_diffrn_orient_matrix_UB_13      -0.0551972000
_diffrn_orient_matrix_UB_21      0.0453127000
_diffrn_orient_matrix_UB_22      -0.0072369000
_diffrn_orient_matrix_UB_23      -0.0885002000
_diffrn_orient_matrix_UB_31      0.0559723000
_diffrn_orient_matrix_UB_32      -0.0882477000
_diffrn_orient_matrix_UB_33      0.0263420000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8229
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        51.080
_diffrn_reflns_theta_max         51.080
_diffrn_reflns_theta_min         5.292
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         4659
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0476
_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)+(0.0976P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4052
_reflns_number_total             4659
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00720_si_002.cif
_cod_data_source_block           4Y
_cod_database_code               4347859
_chemical_oxdiff_formula         Ni2Y2C60H60N10O20Cl2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     50.38
_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 planarity
 C45, C44, N3, C43, O7
 with sigma of 0.1
3. Rigid bond restraints
 C44, N3, C43, C45, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C43 \\sim O7 \\sim N3 \\sim C44 \\sim C45: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 O7, C43, N3, C44, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C29(H29A,H29B)
6.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C11(H11), C41(H41), C32(H32), C34(H34), C7(H7), C5(H5), C26(H26),
 C18(H18), C13(H13), C39(H39), C24(H24), C36(H36), C37(H37), C38(H38), C17(H17),
  C16(H16), C15(H15), C43(H43), C9(H9), C30(H30)
6.c X=CH2 refined with riding coordinates:
 C10(H10A,H10B), C31(H31A,H31B)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C22(H22A,H22B,H22C), C45(H45A,H45B,H45C), C44(H44A,H44B,H44C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Y1 Y 0.44748(3) 0.69954(3) 0.43942(3) 0.0193(2) Uani 1 1 d . .
Ni1 Ni 0.43428(6) 0.51649(5) 0.58088(5) 0.0196(3) Uani 1 1 d . .
Cl1 Cl 0.25635(11) 0.73472(12) 0.46262(10) 0.0475(4) Uani 1 1 d . .
O6 O 0.4007(2) 0.3567(2) 0.5967(2) 0.0213(7) Uani 1 1 d . .
O3 O 0.4049(2) 0.5109(2) 0.4377(2) 0.0193(7) Uani 1 1 d . .
O4 O 0.5769(2) 0.8631(2) 0.5555(2) 0.0244(8) Uani 1 1 d . .
O5 O 0.4926(3) 0.6764(2) 0.5873(2) 0.0222(7) Uani 1 1 d . .
O2 O 0.4685(3) 0.8093(2) 0.3498(2) 0.0264(8) Uani 1 1 d . .
O1 O 0.5760(3) 0.9859(3) 0.3091(2) 0.0347(9) Uani 1 1 d . .
O7 O 0.2671(3) 0.5061(3) 0.5756(2) 0.0369(9) Uani 1 1 d . U
N2 N 0.4706(3) 0.5488(3) 0.7200(3) 0.0200(9) Uani 1 1 d . .
N1 N 0.3420(3) 0.5856(3) 0.2851(3) 0.0226(9) Uani 1 1 d . .
C21 C 0.3108(4) 0.4451(4) 0.3707(3) 0.0202(11) Uani 1 1 d . .
C20 C 0.2503(4) 0.3478(3) 0.3811(3) 0.0220(11) Uani 1 1 d . .
H20 H 0.2711 0.3264 0.4377 0.026 Uiso 1 1 calc R .
C42 C 0.3777(4) 0.3574(4) 0.6808(3) 0.0201(11) Uani 1 1 d . .
C12 C 0.2781(4) 0.4803(3) 0.2874(3) 0.0186(11) Uani 1 1 d . .
C28 C 0.5564(4) 0.7540(4) 0.6621(3) 0.0200(11) Uani 1 1 d . .
C33 C 0.4174(4) 0.4583(4) 0.7511(3) 0.0210(11) Uani 1 1 d . .
C19 C 0.1570(4) 0.2783(4) 0.3088(3) 0.0239(12) Uani 1 1 d . .
C27 C 0.5805(4) 0.7389(4) 0.7530(3) 0.0197(11) Uani 1 1 d . .
C4 C 0.3985(4) 0.7126(4) 0.1891(3) 0.0228(11) Uani 1 1 d . .
C40 C 0.2964(4) 0.2687(4) 0.7904(3) 0.0270(12) Uani 1 1 d . .
C3 C 0.4601(4) 0.8069(4) 0.2618(3) 0.0248(12) Uani 1 1 d . .
C11 C 0.3436(4) 0.6104(4) 0.2055(3) 0.0237(12) Uani 1 1 d . .
H11 H 0.3033 0.5538 0.1514 0.028 Uiso 1 1 calc R .
C25 C 0.6946(4) 0.9287(4) 0.8113(3) 0.0328(13) Uani 1 1 d . .
C14 C 0.1254(4) 0.3119(4) 0.2255(3) 0.0271(12) Uani 1 1 d . .
C23 C 0.6051(4) 0.8579(4) 0.6483(3) 0.0227(12) Uani 1 1 d . .
C35 C 0.3373(4) 0.3681(4) 0.8601(3) 0.0266(12) Uani 1 1 d . .
C41 C 0.3185(4) 0.2663(4) 0.7011(3) 0.0258(12) Uani 1 1 d . .
H41 H 0.2914 0.1995 0.6545 0.031 Uiso 1 1 calc R .
C32 C 0.5345(4) 0.6389(4) 0.7772(3) 0.0232(11) Uani 1 1 d . .
H32 H 0.5528 0.6388 0.8416 0.028 Uiso 1 1 calc R .
C34 C 0.3969(4) 0.4623(4) 0.8371(3) 0.0271(12) Uani 1 1 d . .
H34 H 0.4232 0.5299 0.8827 0.033 Uiso 1 1 calc R .
C7 C 0.5100(4) 0.9012(4) 0.1427(3) 0.0291(12) Uani 1 1 d . .
H7 H 0.5484 0.9650 0.1269 0.035 Uiso 1 1 calc R .
C5 C 0.3940(4) 0.7164(4) 0.0950(3) 0.0278(12) Uani 1 1 d . .
H5 H 0.3520 0.6534 0.0467 0.033 Uiso 1 1 calc R .
C26 C 0.6498(4) 0.8286(4) 0.8261(3) 0.0272(12) Uani 1 1 d . .
H26 H 0.6658 0.8189 0.8879 0.033 Uiso 1 1 calc R .
C2 C 0.5159(4) 0.9017(4) 0.2353(3) 0.0267(12) Uani 1 1 d . .
C18 C 0.0928(4) 0.1773(4) 0.3173(4) 0.0319(13) Uani 1 1 d . .
H18 H 0.1125 0.1542 0.3732 0.038 Uiso 1 1 calc R .
C6 C 0.4484(4) 0.8083(4) 0.0717(3) 0.0305(12) Uani 1 1 d . .
C13 C 0.1866(4) 0.4141(4) 0.2170(3) 0.0254(12) Uani 1 1 d . .
H13 H 0.1645 0.4377 0.1618 0.030 Uiso 1 1 calc R .
C39 C 0.2347(4) 0.1749(4) 0.8129(4) 0.0333(13) Uani 1 1 d . .
H39 H 0.2084 0.1069 0.7677 0.040 Uiso 1 1 calc R .
C24 C 0.6718(4) 0.9423(4) 0.7207(3) 0.0294(12) Uani 1 1 d . .
H24 H 0.7031 1.0112 0.7091 0.035 Uiso 1 1 calc R .
C1 C 0.6355(5) 1.0827(4) 0.2885(4) 0.0402(14) Uani 1 1 d . .
H1A H 0.5816 1.1095 0.2484 0.060 Uiso 1 1 calc GR .
H1B H 0.6929 1.0665 0.2561 0.060 Uiso 1 1 calc GR .
H1C H 0.6729 1.1386 0.3467 0.060 Uiso 1 1 calc GR .
C22 C 0.6300(5) 0.9661(4) 0.5370(4) 0.0392(14) Uani 1 1 d . .
H22A H 0.7128 0.9788 0.5525 0.059 Uiso 1 1 calc GR .
H22B H 0.6104 1.0256 0.5752 0.059 Uiso 1 1 calc GR .
H22C H 0.6027 0.9637 0.4707 0.059 Uiso 1 1 calc GR .
C36 C 0.3121(4) 0.3711(4) 0.9481(4) 0.0363(13) Uani 1 1 d . .
H36 H 0.3386 0.4378 0.9949 0.044 Uiso 1 1 calc R .
C37 C 0.2512(4) 0.2807(5) 0.9667(4) 0.0407(14) Uani 1 1 d . .
H37 H 0.2343 0.2844 1.0259 0.049 Uiso 1 1 calc R .
C38 C 0.2124(4) 0.1809(4) 0.8985(4) 0.0388(14) Uani 1 1 d . .
H38 H 0.1704 0.1173 0.9123 0.047 Uiso 1 1 calc R .
C17 C 0.0030(4) 0.1121(4) 0.2469(4) 0.0421(14) Uani 1 1 d . .
H17 H -0.0387 0.0441 0.2540 0.051 Uiso 1 1 calc R .
C16 C -0.0284(4) 0.1452(4) 0.1634(4) 0.0445(15) Uani 1 1 d . .
H16 H -0.0917 0.1000 0.1149 0.053 Uiso 1 1 calc R .
C8 C 0.4425(5) 0.8101(4) -0.0299(4) 0.0442(15) Uani 1 1 d . .
H8A H 0.4906 0.8814 -0.0323 0.053 Uiso 1 1 calc R .
H8B H 0.4746 0.7524 -0.0578 0.053 Uiso 1 1 calc R .
C29 C 0.7646(5) 1.0248(5) 0.8925(4) 0.0533(17) Uani 1 1 d . .
H29A H 0.7169 1.0749 0.9040 0.064 Uiso 1 1 calc R .
H29B H 0.7808 0.9963 0.9489 0.064 Uiso 1 1 calc R .
C15 C 0.0319(4) 0.2417(4) 0.1526(4) 0.0377(14) Uani 1 1 d . .
H15 H 0.0116 0.2626 0.0958 0.045 Uiso 1 1 calc R .
C43 C 0.2106(6) 0.5633(6) 0.5964(4) 0.0589(17) Uani 1 1 d . U
H43 H 0.2413 0.6397 0.6048 0.071 Uiso 1 1 calc R .
C10 C 0.2747(6) 0.7170(6) -0.1618(5) 0.0644(19) Uani 1 1 d . .
H10A H 0.3125 0.6659 -0.1850 0.077 Uiso 1 1 calc R .
H10B H 0.1994 0.7122 -0.1938 0.077 Uiso 1 1 calc R .
C9 C 0.3258(6) 0.7929(6) -0.0867(4) 0.0601(19) Uani 1 1 d . .
H9 H 0.2848 0.8421 -0.0660 0.072 Uiso 1 1 calc R .
N3 N 0.1053(5) 0.5286(7) 0.6091(5) 0.128(3) Uani 1 1 d . U
C30 C 0.8670(8) 1.0857(8) 0.8830(6) 0.101(3) Uani 1 1 d . .
H30 H 0.9226 1.0467 0.8801 0.121 Uiso 1 1 calc R .
C31 C 0.9013(7) 1.1884(6) 0.8774(7) 0.107(3) Uani 1 1 d . .
H31A H 0.8512 1.2336 0.8798 0.129 Uiso 1 1 calc R .
H31B H 0.9760 1.2168 0.8710 0.129 Uiso 1 1 calc R .
C45 C 0.0386(9) 0.6070(12) 0.6262(8) 0.178(5) Uani 1 1 d . U
H45A H 0.0130 0.6021 0.6832 0.268 Uiso 1 1 calc GR .
H45B H -0.0277 0.5899 0.5732 0.268 Uiso 1 1 calc GR .
H45C H 0.0861 0.6813 0.6335 0.268 Uiso 1 1 calc GR .
C44 C 0.0683(10) 0.4057(10) 0.6140(12) 0.198(6) Uani 1 1 d . U
H44A H -0.0140 0.3758 0.5880 0.297 Uiso 1 1 calc GR .
H44B H 0.0877 0.4010 0.6792 0.297 Uiso 1 1 calc GR .
H44C H 0.1083 0.3636 0.5779 0.297 Uiso 1 1 calc GR .
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'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ni1 Y1 Ni1 55.37(2) 2_666 .
Cl1 Y1 Ni1 91.56(4) . .
Cl1 Y1 Ni1 137.61(4) . 2_666
O6 Y1 Ni1 86.40(7) 2_666 .
O6 Y1 Ni1 36.07(7) 2_666 2_666
O6 Y1 Cl1 171.11(8) 2_666 .
O6 Y1 O3 74.45(10) 2_666 .
O6 Y1 O4 91.17(10) 2_666 .
O6 Y1 N1 84.57(11) 2_666 .
O3 Y1 Ni1 36.42(7) . .
O3 Y1 Ni1 38.74(7) . 2_666
O3 Y1 Cl1 98.87(8) . .
O3 Y1 O4 132.06(10) . .
O3 Y1 N1 68.27(11) . .
O4 Y1 Ni1 98.69(7) . .
O4 Y1 Ni1 111.72(7) . 2_666
O4 Y1 Cl1 97.68(8) . .
O5 Y1 Ni1 33.53(7) . .
O5 Y1 Ni1 75.41(7) . 2_666
O5 Y1 Cl1 90.88(8) . .
O5 Y1 O6 92.17(10) . 2_666
O5 Y1 O3 69.51(10) . .
O5 Y1 O4 65.57(10) . .
O5 Y1 N1 136.93(12) . .
O2 Y1 Ni1 120.15(8) . 2_666
O2 Y1 Ni1 175.09(8) . .
O2 Y1 Cl1 93.34(9) . .
O2 Y1 O6 88.71(11) . 2_666
O2 Y1 O3 141.92(11) . .
O2 Y1 O4 80.98(10) . .
O2 Y1 O5 146.55(11) . .
O2 Y1 N1 76.45(12) . .
N1 Y1 Ni1 77.18(9) . 2_666
N1 Y1 Ni1 103.46(9) . .
N1 Y1 Cl1 87.51(9) . .
N1 Y1 O4 157.10(11) . .
Y1 Ni1 Y1 124.63(2) 2_666 .
O6 Ni1 Y1 40.61(8) . 2_666
O6 Ni1 Y1 150.44(9) . .
O6 Ni1 O3 108.31(11) . .
O6 Ni1 O3 83.18(11) . 2_666
O3 Ni1 Y1 42.99(7) 2_666 2_666
O3 Ni1 Y1 93.26(8) . 2_666
O3 Ni1 Y1 42.13(8) . .
O3 Ni1 Y1 91.26(8) 2_666 .
O3 Ni1 O3 82.74(12) . 2_666
O5 Ni1 Y1 134.00(9) . 2_666
O5 Ni1 Y1 38.80(8) . .
O5 Ni1 O6 168.76(12) . .
O5 Ni1 O3 91.08(12) . 2_666
O5 Ni1 O3 80.39(12) . .
O5 Ni1 O7 99.91(13) . .
O7 Ni1 Y1 91.95(10) . .
O7 Ni1 Y1 125.83(10) . 2_666
O7 Ni1 O6 87.35(13) . .
O7 Ni1 O3 166.03(13) . 2_666
O7 Ni1 O3 90.55(12) . .
N2 Ni1 Y1 128.30(10) . .
N2 Ni1 Y1 93.89(10) . 2_666
N2 Ni1 O6 81.26(13) . .
N2 Ni1 O3 170.41(13) . .
N2 Ni1 O3 98.23(13) . 2_666
N2 Ni1 O5 90.05(13) . .
N2 Ni1 O7 90.43(14) . .
Ni1 O6 Y1 103.32(12) . 2_666
C42 O6 Y1 121.4(3) . 2_666
C42 O6 Ni1 108.0(2) . .
Ni1 O3 Y1 98.27(10) 2_666 .
Ni1 O3 Y1 101.45(11) . .
Ni1 O3 Ni1 97.26(12) . 2_666
C21 O3 Y1 115.5(2) . .
C21 O3 Ni1 125.1(2) . .
C21 O3 Ni1 114.7(2) . 2_666
C23 O4 Y1 118.4(2) . .
C23 O4 C22 115.0(3) . .
C22 O4 Y1 126.6(3) . .
Ni1 O5 Y1 107.67(13) . .
C28 O5 Y1 125.4(3) . .
C28 O5 Ni1 126.6(3) . .
C3 O2 Y1 139.9(3) . .
C2 O1 C1 116.7(4) . .
C43 O7 Ni1 139.0(4) . .
C33 N2 Ni1 111.2(3) . .
C32 N2 Ni1 126.5(3) . .
C32 N2 C33 122.3(4) . .
C12 N1 Y1 113.2(3) . .
C11 N1 Y1 126.8(3) . .
C11 N1 C12 119.9(4) . .
O3 C21 C12 117.9(4) . .
C20 C21 O3 121.9(4) . .
C20 C21 C12 120.2(4) . .
C21 C20 H20 119.5 . .
C21 C20 C19 121.0(4) . .
C19 C20 H20 119.5 . .
O6 C42 C33 118.4(4) . .
O6 C42 C41 122.5(4) . .
C41 C42 C33 119.0(4) . .
N1 C12 C21 116.1(4) . .
C13 C12 N1 124.4(4) . .
C13 C12 C21 119.4(4) . .
O5 C28 C27 124.5(4) . .
O5 C28 C23 117.6(4) . .
C27 C28 C23 117.9(4) . .
N2 C33 C42 114.0(4) . .
C34 C33 N2 125.6(4) . .
C34 C33 C42 120.3(4) . .
C14 C19 C20 119.0(4) . .
C18 C19 C20 122.4(5) . .
C18 C19 C14 118.5(4) . .
C28 C27 C32 123.8(4) . .
C28 C27 C26 118.5(4) . .
C26 C27 C32 117.6(4) . .
C3 C4 C11 123.6(4) . .
C5 C4 C3 119.4(4) . .
C5 C4 C11 117.0(4) . .
C35 C40 C41 119.2(4) . .
C39 C40 C35 118.3(4) . .
C39 C40 C41 122.4(5) . .
O2 C3 C4 122.8(4) . .
O2 C3 C2 119.7(4) . .
C4 C3 C2 117.5(4) . .
N1 C11 C4 128.1(4) . .
N1 C11 H11 116.0 . .
C4 C11 H11 116.0 . .
C26 C25 C24 118.6(4) . .
C26 C25 C29 120.9(5) . .
C24 C25 C29 120.5(5) . .
C19 C14 C15 119.0(4) . .
C13 C14 C19 119.2(4) . .
C13 C14 C15 121.7(5) . .
O4 C23 C28 113.0(4) . .
C24 C23 O4 125.3(4) . .
C24 C23 C28 121.7(4) . .
C34 C35 C40 118.3(4) . .
C34 C35 C36 122.5(5) . .
C36 C35 C40 119.1(4) . .
C42 C41 C40 121.5(4) . .
C42 C41 H41 119.2 . .
C40 C41 H41 119.2 . .
N2 C32 C27 126.2(4) . .
N2 C32 H32 116.9 . .
C27 C32 H32 116.9 . .
C33 C34 C35 121.5(4) . .
C33 C34 H34 119.2 . .
C35 C34 H34 119.2 . .
C2 C7 H7 119.5 . .
C2 C7 C6 121.0(4) . .
C6 C7 H7 119.5 . .
C4 C5 H5 119.1 . .
C6 C5 C4 121.8(4) . .
C6 C5 H5 119.1 . .
C27 C26 H26 118.8 . .
C25 C26 C27 122.5(4) . .
C25 C26 H26 118.8 . .
O1 C2 C3 113.3(4) . .
O1 C2 C7 125.5(4) . .
C7 C2 C3 121.1(4) . .
C19 C18 H18 119.3 . .
C17 C18 C19 121.3(5) . .
C17 C18 H18 119.3 . .
C7 C6 C8 120.0(4) . .
C5 C6 C7 119.2(4) . .
C5 C6 C8 120.8(5) . .
C12 C13 C14 121.1(4) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C40 C39 H39 119.6 . .
C38 C39 C40 120.8(5) . .
C38 C39 H39 119.6 . .
C25 C24 H24 119.6 . .
C23 C24 C25 120.8(4) . .
C23 C24 H24 119.6 . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C35 C36 H36 119.5 . .
C37 C36 C35 121.1(5) . .
C37 C36 H36 119.5 . .
C36 C37 H37 119.9 . .
C36 C37 C38 120.2(5) . .
C38 C37 H37 119.9 . .
C39 C38 C37 120.5(5) . .
C39 C38 H38 119.8 . .
C37 C38 H38 119.8 . .
C18 C17 H17 119.9 . .
C18 C17 C16 120.3(5) . .
C16 C17 H17 119.9 . .
C17 C16 H16 120.0 . .
C15 C16 C17 120.0(5) . .
C15 C16 H16 120.0 . .
C6 C8 H8A 108.8 . .
C6 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
C9 C8 C6 113.7(5) . .
C9 C8 H8A 108.8 . .
C9 C8 H8B 108.8 . .
C25 C29 H29A 108.0 . .
C25 C29 H29B 108.0 . .
H29A C29 H29B 107.2 . .
C30 C29 C25 117.4(6) . .
C30 C29 H29A 108.0 . .
C30 C29 H29B 108.0 . .
C14 C15 H15 119.6 . .
C16 C15 C14 120.8(5) . .
C16 C15 H15 119.6 . .
O7 C43 H43 117.5 . .
O7 C43 N3 124.9(7) . .
N3 C43 H43 117.5 . .
H10A C10 H10B 120.0 . .
C9 C10 H10A 120.0 . .
C9 C10 H10B 120.0 . .
C8 C9 H9 117.1 . .
C10 C9 C8 125.8(6) . .
C10 C9 H9 117.1 . .
C43 N3 C45 119.8(9) . .
C43 N3 C44 115.3(7) . .
C45 N3 C44 124.6(9) . .
C29 C30 H30 114.2 . .
C31 C30 C29 131.7(10) . .
C31 C30 H30 114.2 . .
C30 C31 H31A 120.0 . .
C30 C31 H31B 120.0 . .
H31A C31 H31B 120.0 . .
N3 C45 H45A 109.5 . .
N3 C45 H45B 109.5 . .
N3 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N3 C44 H44A 109.5 . .
N3 C44 H44B 109.5 . .
N3 C44 H44C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 Ni1 3.4632(8) .
Y1 Ni1 3.4403(8) 2_666
Y1 Cl1 2.6016(13) .
Y1 O6 2.301(3) 2_666
Y1 O3 2.370(3) .
Y1 O4 2.469(3) .
Y1 O5 2.277(3) .
Y1 O2 2.141(3) .
Y1 N1 2.438(4) .
Ni1 Y1 3.4403(8) 2_666
Ni1 O6 2.082(3) .
Ni1 O3 2.176(3) 2_666
Ni1 O3 2.098(3) .
Ni1 O5 2.008(3) .
Ni1 O7 2.042(3) .
Ni1 N2 1.995(4) .
O6 Y1 2.301(3) 2_666
O6 C42 1.349(5) .
O3 Ni1 2.176(3) 2_666
O3 C21 1.371(5) .
O4 C23 1.390(5) .
O4 C22 1.448(6) .
O5 C28 1.332(5) .
O2 C3 1.302(6) .
O1 C2 1.354(6) .
O1 C1 1.422(6) .
O7 C43 1.176(6) .
N2 C33 1.414(6) .
N2 C32 1.292(6) .
N1 C12 1.423(6) .
N1 C11 1.299(6) .
C21 C20 1.365(6) .
C21 C12 1.428(6) .
C20 H20 0.9500 .
C20 C19 1.417(6) .
C42 C33 1.434(6) .
C42 C41 1.360(6) .
C12 C13 1.378(6) .
C28 C27 1.401(6) .
C28 C23 1.414(6) .
C33 C34 1.362(7) .
C19 C14 1.415(7) .
C19 C18 1.409(7) .
C27 C32 1.433(6) .
C27 C26 1.415(6) .
C4 C3 1.422(7) .
C4 C11 1.431(7) .
C4 C5 1.417(7) .
C40 C35 1.417(7) .
C40 C41 1.420(7) .
C40 C39 1.416(7) .
C3 C2 1.430(7) .
C11 H11 0.9500 .
C25 C26 1.365(7) .
C25 C24 1.388(7) .
C25 C29 1.525(7) .
C14 C13 1.409(7) .
C14 C15 1.426(7) .
C23 C24 1.363(7) .
C35 C34 1.414(7) .
C35 C36 1.415(7) .
C41 H41 0.9500 .
C32 H32 0.9500 .
C34 H34 0.9500 .
C7 H7 0.9500 .
C7 C2 1.379(7) .
C7 C6 1.399(7) .
C5 H5 0.9500 .
C5 C6 1.369(7) .
C26 H26 0.9500 .
C18 H18 0.9500 .
C18 C17 1.363(7) .
C6 C8 1.521(7) .
C13 H13 0.9500 .
C39 H39 0.9500 .
C39 C38 1.362(7) .
C24 H24 0.9500 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C36 H36 0.9500 .
C36 C37 1.349(7) .
C37 H37 0.9500 .
C37 C38 1.409(7) .
C38 H38 0.9500 .
C17 H17 0.9500 .
C17 C16 1.414(8) .
C16 H16 0.9500 .
C16 C15 1.357(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.480(9) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.385(10) .
C15 H15 0.9500 .
C43 H43 0.9500 .
C43 N3 1.349(9) .
C10 H10A 0.9500 .
C10 H10B 0.9500 .
C10 C9 1.292(9) .
C9 H9 0.9500 .
N3 C45 1.470(11) .
N3 C44 1.571(14) .
C30 H30 0.9500 .
C30 C31 1.323(11) .
C31 H31A 0.9500 .
C31 H31B 0.9500 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
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
Y1 O6 C42 C33 97.5(4) 2_666
Y1 O6 C42 C41 -82.5(5) 2_666
Y1 O3 C21 C20 -154.5(3) .
Y1 O3 C21 C12 26.7(4) .
Y1 O4 C23 C28 2.2(5) .
Y1 O4 C23 C24 -177.4(4) .
Y1 O5 C28 C27 178.1(3) .
Y1 O5 C28 C23 -3.3(5) .
Y1 O2 C3 C4 18.3(7) .
Y1 O2 C3 C2 -160.8(3) .
Y1 N1 C12 C21 -18.5(4) .
Y1 N1 C12 C13 159.2(4) .
Y1 N1 C11 C4 -6.0(7) .
Ni1 O6 C42 C33 -21.4(4) .
Ni1 O6 C42 C41 158.7(4) .
Ni1 O3 C21 C20 -27.3(5) .
Ni1 O3 C21 C20 92.3(4) 2_666
Ni1 O3 C21 C12 153.8(3) .
Ni1 O3 C21 C12 -86.6(4) 2_666
Ni1 O5 C28 C27 -9.5(6) .
Ni1 O5 C28 C23 169.2(3) .
Ni1 O7 C43 N3 -159.7(5) .
Ni1 N2 C33 C42 16.3(4) .
Ni1 N2 C33 C34 -159.8(4) .
Ni1 N2 C32 C27 8.7(6) .
O6 C42 C33 N2 4.3(6) .
O6 C42 C33 C34 -179.4(4) .
O6 C42 C41 C40 179.3(4) .
O3 C21 C20 C19 -176.6(4) .
O3 C21 C12 N1 -4.7(6) .
O3 C21 C12 C13 177.5(4) .
O4 C23 C24 C25 179.8(4) .
O5 C28 C27 C32 -3.1(7) .
O5 C28 C27 C26 180.0(4) .
O5 C28 C23 O4 0.4(6) .
O5 C28 C23 C24 -179.9(4) .
O2 C3 C2 O1 1.6(6) .
O2 C3 C2 C7 179.0(4) .
O7 C43 N3 C45 -174.2(7) .
O7 C43 N3 C44 11.6(11) .
N2 C33 C34 C35 176.4(4) .
N1 C12 C13 C14 -178.2(4) .
C21 C20 C19 C14 -1.2(7) .
C21 C20 C19 C18 180.0(4) .
C21 C12 C13 C14 -0.5(7) .
C20 C21 C12 N1 176.5(4) .
C20 C21 C12 C13 -1.4(6) .
C20 C19 C14 C13 -0.7(6) .
C20 C19 C14 C15 179.7(4) .
C20 C19 C18 C17 179.6(5) .
C42 C33 C34 C35 0.5(7) .
C12 N1 C11 C4 177.2(4) .
C12 C21 C20 C19 2.3(6) .
C28 C27 C32 N2 3.6(7) .
C28 C27 C26 C25 -0.5(7) .
C28 C23 C24 C25 0.1(7) .
C33 N2 C32 C27 -171.9(4) .
C33 C42 C41 C40 -0.7(7) .
C19 C14 C13 C12 1.5(7) .
C19 C14 C15 C16 1.9(7) .
C19 C18 C17 C16 -0.5(8) .
C27 C28 C23 O4 179.1(4) .
C27 C28 C23 C24 -1.2(6) .
C4 C3 C2 O1 -177.5(4) .
C4 C3 C2 C7 -0.1(7) .
C4 C5 C6 C7 -0.2(7) .
C4 C5 C6 C8 179.8(4) .
C40 C35 C34 C33 -1.4(7) .
C40 C35 C36 C37 0.7(8) .
C40 C39 C38 C37 -0.4(8) .
C3 C4 C11 N1 -1.6(8) .
C3 C4 C5 C6 0.7(7) .
C11 N1 C12 C21 158.7(4) .
C11 N1 C12 C13 -23.6(6) .
C11 C4 C3 O2 -2.4(7) .
C11 C4 C3 C2 176.6(4) .
C11 C4 C5 C6 -176.7(5) .
C25 C29 C30 C31 114.2(10) .
C14 C19 C18 C17 0.8(7) .
C23 C28 C27 C32 178.2(4) .
C23 C28 C27 C26 1.4(6) .
C35 C40 C41 C42 -0.3(7) .
C35 C40 C39 C38 1.8(7) .
C35 C36 C37 C38 0.7(8) .
C41 C42 C33 N2 -175.7(4) .
C41 C42 C33 C34 0.6(7) .
C41 C40 C35 C34 1.3(7) .
C41 C40 C35 C36 178.1(5) .
C41 C40 C39 C38 -178.2(5) .
C32 N2 C33 C42 -163.1(4) .
C32 N2 C33 C34 20.8(7) .
C32 C27 C26 C25 -177.6(4) .
C34 C35 C36 C37 177.4(5) .
C7 C6 C8 C9 -118.1(6) .
C5 C4 C3 O2 -179.6(4) .
C5 C4 C3 C2 -0.6(6) .
C5 C4 C11 N1 175.7(4) .
C5 C6 C8 C9 61.9(7) .
C26 C27 C32 N2 -179.5(4) .
C26 C25 C24 C23 0.8(7) .
C26 C25 C29 C30 132.6(7) .
C2 C7 C6 C5 -0.4(7) .
C2 C7 C6 C8 179.5(5) .
C18 C19 C14 C13 178.2(4) .
C18 C19 C14 C15 -1.5(7) .
C18 C17 C16 C15 0.9(8) .
C6 C7 C2 O1 177.7(4) .
C6 C7 C2 C3 0.6(7) .
C6 C8 C9 C10 -123.1(7) .
C13 C14 C15 C16 -177.8(5) .
C39 C40 C35 C34 -178.7(4) .
C39 C40 C35 C36 -1.9(7) .
C39 C40 C41 C42 179.8(4) .
C24 C25 C26 C27 -0.6(7) .
C24 C25 C29 C30 -49.6(9) .
C1 O1 C2 C3 179.1(4) .
C1 O1 C2 C7 1.8(7) .
C22 O4 C23 C28 -176.6(4) .
C22 O4 C23 C24 3.7(6) .
C36 C35 C34 C33 -178.1(5) .
C36 C37 C38 C39 -0.9(8) .
C17 C16 C15 C14 -1.6(8) .
C29 C25 C26 C27 177.3(5) .
C29 C25 C24 C23 -177.1(5) .
C15 C14 C13 C12 -178.8(4) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 -0.588 -0.088 373.0 75.3
