#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:16:20 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233796 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/59/7235969.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_7235969
loop_
_publ_author_name
'Giri, Gopal C.'
'Patra, Ayan'
'Vijaykumar, Gonela'
'Carrella, Luca'
'Bera, Manindranath'
_publ_section_title
;
 Hydrolytically active tetranuclear [NiII2]2 complexes: synthesis,
 structure, spectroscopy and phosphoester hydrolysis
;
_journal_issue                   120
_journal_name_full               'RSC Advances'
_journal_page_first              99270
_journal_paper_doi               10.1039/C5RA16555E
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C46 H62 N4 Ni4 O18, 2(Br1), 4(C H4 O), 3(O)'
_chemical_formula_sum            'C50 H84 Br2 N4 Ni4 O25'
_chemical_formula_weight         1535.87
_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   mixed
_audit_creation_date             2015-07-31
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-11-09 deposited with the CCDC.
2015-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                109.907(2)
_cell_angle_beta                 93.565(3)
_cell_angle_gamma                107.606(3)
_cell_formula_units_Z            1
_cell_length_a                   10.7231(14)
_cell_length_b                   11.7791(16)
_cell_length_c                   13.9580(19)
_cell_measurement_temperature    273(2)
_cell_volume                     1553.0(4)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_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    'SIR-97/(Altomare, 1997)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21101
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.783
_diffrn_reflns_theta_min         1.959
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       Plate
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   0.664
_exptl_transmission_factor_min   0.483
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0356
_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)+(0.0475P)²+3.3701P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4388
_reflns_number_total             5331
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ra16555e2.cif
_cod_data_source_block           complex
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7235969
_shelxl_version_number           2012-9
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Sof(Br1B)=1-FVAR(1)
 Sof(Br1A)=FVAR(1)
 Fixed Sof: O13(0.55) O13B(0.25) O13C(0.2) O1WA(0.16667) O1WB(0.16667)
 O1WC(0.16666)
3.a Riding coordinates:
 O9(H9A,H9B), O10(H10), O11(H11), O12(H12A,H12B)
3.b Ternary CH refined with riding coordinates:
 C4(H4)
3.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C12(H12C,H12D), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B)
3.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10A), C11(H11A), C20(H20), C21(H21), C22(H22), C23(H23)
3.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
3.f Idealised tetrahedral OH refined as rotating group:
 O7(H7), O8(H8A)
;
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.54232(5) 0.46464(4) 0.59141(3) 0.01668(13) Uani 1 1 d . . . .
Ni2 Ni 0.59102(5) 0.71429(5) 0.83383(4) 0.01793(14) Uani 1 1 d . . . .
Br1A Br 0.1967(2) -0.04702(10) 0.29816(6) 0.0298(3) Uani 0.852(6) 1 d . P A -1
Br1B Br 0.2774(13) -0.0082(7) 0.3110(3) 0.032(2) Uani 0.148(6) 1 d . P A -2
O1 O 0.5768(3) 0.5405(2) 0.74197(19) 0.0193(6) Uani 1 1 d . . . .
O2 O 0.4503(3) 0.6354(2) 0.90591(19) 0.0217(6) Uani 1 1 d . . . .
O3 O 0.3205(3) 0.6272(3) 1.0224(2) 0.0312(7) Uani 1 1 d . . . .
O4 O 0.4531(2) 0.7182(2) 0.72573(19) 0.0188(6) Uani 1 1 d . . . .
O5 O 0.5145(2) 0.3871(2) 0.43217(19) 0.0178(6) Uani 1 1 d . . . .
O7 O 0.7432(3) 0.5484(3) 0.2461(2) 0.0391(8) Uani 1 1 d . . . .
H7 H 0.6931 0.4891 0.1950 0.059 Uiso 1 1 calc GR . . .
O8 O 0.7971(3) 0.1121(3) 0.0118(2) 0.0389(8) Uani 1 1 d . . . .
H8A H 0.8243 0.1504 -0.0262 0.058 Uiso 1 1 calc GR . . .
O9 O 0.5865(3) 0.8976(3) 0.9164(2) 0.0257(6) Uani 1 1 d . . . .
H9A H 0.6560 0.9767 0.9437 0.039 Uiso 1 1 d R . . .
H9B H 0.5296 0.9147 0.8840 0.039 Uiso 1 1 d R . . .
O10 O 0.7582(3) 0.8021(3) 0.7747(2) 0.0277(6) Uani 1 1 d . . . .
H10 H 0.7622 0.8705 0.7578 0.042 Uiso 1 1 d R . . .
O11 O 0.3352(3) 0.3720(2) 0.5804(2) 0.0214(6) Uani 1 1 d . . . .
H11 H 0.3222 0.4121 0.6458 0.032 Uiso 1 1 d R . . .
O12 O 0.7373(3) 0.5807(3) 0.5966(2) 0.0220(6) Uani 1 1 d . . . .
H12A H 0.7361 0.5989 0.5390 0.033 Uiso 1 1 d R . . .
H12B H 0.7521 0.6623 0.6436 0.033 Uiso 1 1 d R . . .
N2 N 0.5619(3) 0.3080(3) 0.6190(2) 0.0218(7) Uani 1 1 d . . . .
N4 N 0.7464(3) 0.7034(3) 0.9241(2) 0.0237(7) Uani 1 1 d . . . .
C1 C 0.3188(4) 0.2417(4) 0.5712(3) 0.0255(9) Uani 1 1 d . . . .
H1A H 0.3182 0.1897 0.5001 0.031 Uiso 1 1 calc R . . .
H1B H 0.2346 0.2038 0.5894 0.031 Uiso 1 1 calc R . . .
C2 C 0.4318(4) 0.2441(4) 0.6426(3) 0.0270(9) Uani 1 1 d . . . .
H2A H 0.4277 0.2901 0.7140 0.032 Uiso 1 1 calc R . . .
H2B H 0.4236 0.1568 0.6343 0.032 Uiso 1 1 calc R . . .
C3 C 0.6693(4) 0.3701(4) 0.7134(3) 0.0247(9) Uani 1 1 d . . . .
H3A H 0.7550 0.4009 0.6945 0.030 Uiso 1 1 calc R . . .
H3B H 0.6718 0.3077 0.7436 0.030 Uiso 1 1 calc R . . .
C4 C 0.6418(4) 0.4830(4) 0.7927(3) 0.0239(9) Uani 1 1 d . . . .
H4 H 0.5859 0.4520 0.8378 0.029 Uiso 1 1 calc R . . .
C5 C 0.4282(4) 0.6743(4) 0.9986(3) 0.0217(9) Uani 1 1 d . . . .
C6 C 0.5368(4) 0.7824(4) 1.0827(3) 0.0240(9) Uani 1 1 d . . . .
C7 C 0.6705(4) 0.7910(4) 1.0941(3) 0.0248(9) Uani 1 1 d . . . .
C8 C 0.7613(5) 0.8926(4) 1.1778(3) 0.0304(10) Uani 1 1 d . . . .
H8 H 0.8495 0.8972 1.1878 0.036 Uiso 1 1 calc R . . .
C9 C 0.7226(5) 0.9870(4) 1.2464(3) 0.0351(11) Uani 1 1 d . . . .
H9 H 0.7851 1.0555 1.3005 0.042 Uiso 1 1 calc R . . .
C10 C 0.5911(5) 0.9787(4) 1.2338(3) 0.0315(10) Uani 1 1 d . . . .
H10A H 0.5648 1.0423 1.2789 0.038 Uiso 1 1 calc R . . .
C11 C 0.4988(4) 0.8761(4) 1.1543(3) 0.0269(9) Uani 1 1 d . . . .
H11A H 0.4097 0.8691 1.1482 0.032 Uiso 1 1 calc R . . .
C12 C 0.7179(4) 0.6891(4) 1.0241(3) 0.0295(10) Uani 1 1 d . . . .
H12C H 0.7983 0.6909 1.0615 0.035 Uiso 1 1 calc R . . .
H12D H 0.6507 0.6054 1.0083 0.035 Uiso 1 1 calc R . . .
C13 C 0.8603(4) 0.8225(4) 0.9440(3) 0.0298(10) Uani 1 1 d . . . .
H13A H 0.9399 0.8165 0.9758 0.036 Uiso 1 1 calc R . . .
H13B H 0.8431 0.8954 0.9920 0.036 Uiso 1 1 calc R . . .
C14 C 0.8834(4) 0.8440(5) 0.8440(4) 0.0362(11) Uani 1 1 d . . . .
H14A H 0.9301 0.9346 0.8600 0.043 Uiso 1 1 calc R . . .
H14B H 0.9386 0.7965 0.8102 0.043 Uiso 1 1 calc R . . .
C15 C 0.7728(4) 0.5856(4) 0.8581(3) 0.0276(9) Uani 1 1 d . . . .
H15A H 0.8136 0.5529 0.9019 0.033 Uiso 1 1 calc R . . .
H15B H 0.8337 0.6071 0.8133 0.033 Uiso 1 1 calc R . . .
C16 C 0.4214(4) 0.6726(3) 0.6292(3) 0.0180(8) Uani 1 1 d . . . .
C17 C 0.5942(4) 0.2099(4) 0.5337(3) 0.0246(9) Uani 1 1 d . . . .
H17A H 0.5175 0.1643 0.4778 0.030 Uiso 1 1 calc R . . .
H17B H 0.6103 0.1478 0.5594 0.030 Uiso 1 1 calc R . . .
C18 C 0.2868(4) 0.7356(4) 0.5094(3) 0.0223(9) Uani 1 1 d . . . .
C19 C 0.2958(4) 0.6833(4) 0.5851(3) 0.0210(8) Uani 1 1 d . . . .
C20 C 0.1839(4) 0.6405(4) 0.6267(3) 0.0242(9) Uani 1 1 d . . . .
H20 H 0.1905 0.6077 0.6779 0.029 Uiso 1 1 calc R . . .
C21 C 0.0625(4) 0.6468(4) 0.5918(3) 0.0315(10) Uani 1 1 d . . . .
H21 H -0.0124 0.6160 0.6182 0.038 Uiso 1 1 calc R . . .
C22 C 0.0536(4) 0.6985(4) 0.5184(3) 0.0334(11) Uani 1 1 d . . . .
H22 H -0.0272 0.7034 0.4956 0.040 Uiso 1 1 calc R . . .
C23 C 0.1646(4) 0.7435(4) 0.4782(3) 0.0297(10) Uani 1 1 d . . . .
H23 H 0.1575 0.7797 0.4293 0.036 Uiso 1 1 calc R . . .
C24 C 0.8716(5) 0.5876(5) 0.2236(4) 0.0467(13) Uani 1 1 d . . . .
H24A H 0.9016 0.6785 0.2389 0.070 Uiso 1 1 calc GR . . .
H24B H 0.8693 0.5424 0.1514 0.070 Uiso 1 1 calc GR . . .
H24C H 0.9314 0.5688 0.2649 0.070 Uiso 1 1 calc GR . . .
C25 C 0.7897(5) 0.2009(5) 0.1077(4) 0.0391(11) Uani 1 1 d . . . .
H25A H 0.7918 0.1653 0.1600 0.059 Uiso 1 1 calc GR . . .
H25B H 0.7083 0.2181 0.1012 0.059 Uiso 1 1 calc GR . . .
H25C H 0.8640 0.2795 0.1270 0.059 Uiso 1 1 calc GR . . .
O13 O 0.8957(6) 0.3026(6) -0.0687(5) 0.0373(14) Uani 0.55 1 d . P B -1
O13B O 0.9359(12) 0.4236(16) -0.0266(12) 0.049(4) Uani 0.25 1 d . P C -2
O13C O 0.9195(14) 0.1934(15) -0.1218(11) 0.037(4) Uani 0.2 1 d . P D -3
O1WA O 0.005(3) -0.005(2) 0.559(3) 0.078(10) Uani 0.1667 1 d . P E -1
O1WB O 0.056(2) 0.0779(19) 0.3760(17) 0.051(6) Uani 0.1667 1 d . P F -2
O1WC O -0.006(2) -0.078(4) 0.385(3) 0.077(9) Uani 0.1667 1 d . P G -3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ni1 O5 177.55(11) . .
O1 Ni1 O5 96.21(10) . 2_666
O1 Ni1 O11 93.83(11) . .
O1 Ni1 O12 87.82(11) . .
O1 Ni1 N2 82.12(11) . .
O5 Ni1 O5 84.29(10) . 2_666
O5 Ni1 O11 88.61(10) . .
O5 Ni1 O12 89.83(10) . .
O5 Ni1 N2 97.82(11) . .
O11 Ni1 O5 85.11(10) . 2_666
O12 Ni1 O5 84.96(10) . 2_666
O12 Ni1 O11 170.05(10) . .
N2 Ni1 O5 169.38(12) . 2_666
N2 Ni1 O11 84.55(12) . .
N2 Ni1 O12 105.40(12) . .
O1 Ni2 O2 89.28(11) . .
O1 Ni2 O4 90.16(10) . .
O1 Ni2 O9 172.28(11) . .
O1 Ni2 O10 92.23(11) . .
O1 Ni2 N4 84.61(12) . .
O2 Ni2 O4 93.63(10) . .
O2 Ni2 O9 90.89(11) . .
O2 Ni2 O10 172.54(11) . .
O2 Ni2 N4 93.53(12) . .
O4 Ni2 O9 82.12(10) . .
O4 Ni2 O10 93.66(11) . .
O4 Ni2 N4 171.08(12) . .
O9 Ni2 O10 88.60(11) . .
N4 Ni2 O9 103.08(12) . .
N4 Ni2 O10 79.35(12) . .
Ni1 O1 Ni2 129.09(13) . .
C4 O1 Ni1 115.7(2) . .
C4 O1 Ni2 111.9(2) . .
C5 O2 Ni2 132.7(3) . .
C16 O4 Ni2 136.2(2) . .
Ni1 O5 Ni1 95.71(10) . 2_666
C16 O5 Ni1 131.3(2) 2_666 .
C16 O5 Ni1 121.8(2) 2_666 2_666
C24 O7 H7 109.5 . .
C25 O8 H8A 109.5 . .
Ni2 O9 H9A 129.6 . .
Ni2 O9 H9B 111.2 . .
H9A O9 H9B 101.6 . .
Ni2 O10 H10 120.8 . .
C14 O10 Ni2 112.5(2) . .
C14 O10 H10 104.0 . .
Ni1 O11 H11 102.3 . .
C1 O11 Ni1 106.0(2) . .
C1 O11 H11 105.3 . .
Ni1 O12 H12A 106.9 . .
Ni1 O12 H12B 108.2 . .
H12A O12 H12B 97.4 . .
C2 N2 Ni1 105.5(2) . .
C2 N2 C3 111.2(3) . .
C2 N2 C17 108.4(3) . .
C3 N2 Ni1 102.7(2) . .
C17 N2 Ni1 117.4(2) . .
C17 N2 C3 111.5(3) . .
C12 N4 Ni2 115.7(3) . .
C12 N4 C15 107.7(3) . .
C13 N4 Ni2 105.6(2) . .
C13 N4 C12 110.6(3) . .
C13 N4 C15 111.9(3) . .
C15 N4 Ni2 105.3(2) . .
O11 C1 H1A 109.8 . .
O11 C1 H1B 109.8 . .
O11 C1 C2 109.3(3) . .
H1A C1 H1B 108.3 . .
C2 C1 H1A 109.8 . .
C2 C1 H1B 109.8 . .
N2 C2 C1 110.4(3) . .
N2 C2 H2A 109.6 . .
N2 C2 H2B 109.6 . .
C1 C2 H2A 109.6 . .
C1 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
N2 C3 H3A 109.8 . .
N2 C3 H3B 109.8 . .
N2 C3 C4 109.5(3) . .
H3A C3 H3B 108.2 . .
C4 C3 H3A 109.8 . .
C4 C3 H3B 109.8 . .
O1 C4 C3 110.6(3) . .
O1 C4 H4 109.5 . .
O1 C4 C15 107.8(3) . .
C3 C4 H4 109.5 . .
C15 C4 C3 109.9(3) . .
C15 C4 H4 109.5 . .
O2 C5 C6 119.0(4) . .
O3 C5 O2 122.8(4) . .
O3 C5 C6 118.2(3) . .
C7 C6 C5 123.7(4) . .
C11 C6 C5 117.0(4) . .
C11 C6 C7 119.3(4) . .
C6 C7 C12 122.5(4) . .
C8 C7 C6 118.5(4) . .
C8 C7 C12 118.8(4) . .
C7 C8 H8 119.3 . .
C9 C8 C7 121.4(4) . .
C9 C8 H8 119.3 . .
C8 C9 H9 120.2 . .
C10 C9 C8 119.6(4) . .
C10 C9 H9 120.2 . .
C9 C10 H10A 120.1 . .
C11 C10 C9 119.8(4) . .
C11 C10 H10A 120.1 . .
C6 C11 H11A 119.4 . .
C10 C11 C6 121.2(4) . .
C10 C11 H11A 119.4 . .
N4 C12 C7 114.7(3) . .
N4 C12 H12C 108.6 . .
N4 C12 H12D 108.6 . .
C7 C12 H12C 108.6 . .
C7 C12 H12D 108.6 . .
H12C C12 H12D 107.6 . .
N4 C13 H13A 109.4 . .
N4 C13 H13B 109.4 . .
N4 C13 C14 111.2(3) . .
H13A C13 H13B 108.0 . .
C14 C13 H13A 109.4 . .
C14 C13 H13B 109.4 . .
O10 C14 C13 110.7(3) . .
O10 C14 H14A 109.5 . .
O10 C14 H14B 109.5 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
N4 C15 C4 109.3(3) . .
N4 C15 H15A 109.8 . .
N4 C15 H15B 109.8 . .
C4 C15 H15A 109.8 . .
C4 C15 H15B 109.8 . .
H15A C15 H15B 108.3 . .
O4 C16 O5 124.0(3) . 2_666
O4 C16 C19 116.4(3) . .
O5 C16 C19 119.6(3) 2_666 .
N2 C17 H17A 108.7 . .
N2 C17 H17B 108.7 . .
N2 C17 C18 114.3(3) . 2_666
H17A C17 H17B 107.6 . .
C18 C17 H17A 108.7 2_666 .
C18 C17 H17B 108.7 2_666 .
C19 C18 C17 122.2(3) . 2_666
C23 C18 C17 119.4(4) . 2_666
C23 C18 C19 118.2(4) . .
C18 C19 C16 124.5(4) . .
C20 C19 C16 115.6(3) . .
C20 C19 C18 119.9(4) . .
C19 C20 H20 119.8 . .
C21 C20 C19 120.3(4) . .
C21 C20 H20 119.8 . .
C20 C21 H21 120.1 . .
C22 C21 C20 119.9(4) . .
C22 C21 H21 120.1 . .
C21 C22 H22 119.9 . .
C21 C22 C23 120.2(4) . .
C23 C22 H22 119.9 . .
C18 C23 H23 119.3 . .
C22 C23 C18 121.4(4) . .
C22 C23 H23 119.3 . .
O7 C24 H24A 109.5 . .
O7 C24 H24B 109.5 . .
O7 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O8 C25 H25A 109.5 . .
O8 C25 H25B 109.5 . .
O8 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 1.943(2) .
Ni1 O5 2.058(2) .
Ni1 O5 2.131(2) 2_666
Ni1 O11 2.127(3) .
Ni1 O12 2.105(3) .
Ni1 N2 2.075(3) .
Ni2 O1 1.964(3) .
Ni2 O2 2.032(3) .
Ni2 O4 2.068(2) .
Ni2 O9 2.090(3) .
Ni2 O10 2.147(3) .
Ni2 N4 2.087(3) .
O1 C4 1.413(4) .
O2 C5 1.281(5) .
O3 C5 1.239(5) .
O4 C16 1.248(4) .
O5 Ni1 2.131(2) 2_666
O5 C16 1.287(4) 2_666
O7 H7 0.8200 .
O7 C24 1.405(6) .
O8 H8A 0.8200 .
O8 C25 1.415(6) .
O9 H9A 0.9342 .
O9 H9B 0.8481 .
O10 H10 0.9033 .
O10 C14 1.447(5) .
O11 H11 0.9155 .
O11 C1 1.450(5) .
O12 H12A 0.8997 .
O12 H12B 0.9188 .
N2 C2 1.487(5) .
N2 C3 1.498(5) .
N2 C17 1.493(5) .
N4 C12 1.501(5) .
N4 C13 1.481(5) .
N4 C15 1.502(5) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C2 1.508(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.535(6) .
C4 H4 0.9800 .
C4 C15 1.527(6) .
C5 C6 1.507(6) .
C6 C7 1.401(6) .
C6 C11 1.398(6) .
C7 C8 1.395(6) .
C7 C12 1.512(6) .
C8 H8 0.9300 .
C8 C9 1.388(6) .
C9 H9 0.9300 .
C9 C10 1.380(7) .
C10 H10A 0.9300 .
C10 C11 1.378(6) .
C11 H11A 0.9300 .
C12 H12C 0.9700 .
C12 H12D 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C14 1.523(6) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 O5 1.287(4) 2_666
C16 C19 1.504(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 C18 1.504(6) 2_666
C18 C17 1.504(6) 2_666
C18 C19 1.403(5) .
C18 C23 1.396(6) .
C19 C20 1.397(6) .
C20 H20 0.9300 .
C20 C21 1.393(6) .
C21 H21 0.9300 .
C21 C22 1.369(6) .
C22 H22 0.9300 .
C22 C23 1.384(7) .
C23 H23 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
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
O7 H7 O2 0.82 1.86 2.665(4) 167.1 2_666
O8 H8A O13 0.82 2.03 2.801(6) 157.5 .
O8 H8A O13C 0.82 1.84 2.623(14) 158.3 .
O9 H9A O8 0.93 1.75 2.673(4) 168.5 1_566
O10 H10 Br1A 0.90 2.39 3.287(3) 170.9 2_666
O10 H10 Br1B 0.90 2.27 3.154(4) 165.6 2_666
O11 H11 O7 0.92 1.68 2.575(4) 163.8 2_666
O12 H12A O11 0.90 1.97 2.825(4) 158.8 2_666
O12 H12B O10 0.92 1.98 2.862(4) 159.7 .
