#------------------------------------------------------------------------------
#$Date: 2018-01-17 01:37:24 +0200 (Wed, 17 Jan 2018) $
#$Revision: 205268 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/70/4127030.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_4127030
loop_
_publ_author_name
'Zhu, Jie'
'Usov, Pavel M.'
'Xu, Wenqian'
'Celis-Salazar, Paula J'
'Lin, Shaoyang'
'Kessinger, Matthew C.'
'Landaverde-Alvarado, Carlos'
'Cai, Meng'
'May, Ann M.'
'Slebodnick, Carla'
'Zhu, Dunru'
'Senanayake, Sanjaya D.'
'Morris, Amanda J.'
_publ_section_title
;
 A New Class of Metal-Cyclam based Zirconium Metal-Organic Frameworks for
 CO2 Adsorption and Chemical Fixation.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10643
_journal_year                    2017
_chemical_formula_moiety         'C12 H24 N4 Ni O4, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C12 H28 Cl2 N4 Ni O14'
_chemical_formula_weight         581.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-03-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.592(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5347(5)
_cell_length_b                   15.2793(11)
_cell_length_c                   8.7620(7)
_cell_measurement_reflns_used    3581
_cell_measurement_temperature    250.00(14)
_cell_measurement_theta_max      74.2440
_cell_measurement_theta_min      5.1900
_cell_volume                     1110.60(14)
_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  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1587
_diffrn_detector_type            Onyx
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -107.00  -80.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6919  -99.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega -110.00  -21.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6919  -57.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega  -96.00   -6.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6919  125.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega  -69.00   27.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6919   57.0000  -90.0000 96

#__ type_ start__ end____ width___ exp.time_
  5 omega   81.00  117.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6919  125.0000   90.0000 36

#__ type_ start__ end____ width___ exp.time_
  6 omega   31.00   96.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000 -111.0000  150.0000 65

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00   65.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   64.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000 -111.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
  9 omega   29.00   56.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -77.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega  125.00  164.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   15.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 11 omega   68.00   95.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -77.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega  111.00  140.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -77.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
 13 omega   55.00  124.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -77.0000   60.0000 69

#__ type_ start__ end____ width___ exp.time_
 14 omega   80.00  107.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   61.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 15 omega   32.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -30.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
 16 omega   34.00   59.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -45.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   27.00   99.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000 -111.0000   60.0000 72

#__ type_ start__ end____ width___ exp.time_
 18 omega   61.00   88.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   15.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 19 omega   46.00  105.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000 -111.0000 -120.0000 59

#__ type_ start__ end____ width___ exp.time_
 20 omega   36.00   76.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -61.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
 21 omega  101.00  133.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -61.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
 22 omega   31.00   70.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -15.0000  150.0000 39

#__ type_ start__ end____ width___ exp.time_
 23 omega   74.00  103.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -15.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
 24 omega  109.00  155.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -15.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
 25 omega   27.00   78.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000 -111.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
 26 omega   81.00  115.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000 -111.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
 27 omega   66.00  101.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   15.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
 28 omega   34.00   59.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -61.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 29 omega   86.00  134.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -61.0000 -150.0000 48

#__ type_ start__ end____ width___ exp.time_
 30 omega   57.00   97.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000  -94.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
 31 omega  124.00  151.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   61.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 32 omega   78.00  110.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000 -111.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 33 omega  148.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   15.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
 34 omega   83.00  172.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0000   61.0000  150.0000 89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0827492000
_diffrn_orient_matrix_UB_12      0.0182244000
_diffrn_orient_matrix_UB_13      0.1731667000
_diffrn_orient_matrix_UB_21      -0.0104603000
_diffrn_orient_matrix_UB_22      0.0990861000
_diffrn_orient_matrix_UB_23      -0.0332166000
_diffrn_orient_matrix_UB_31      -0.1659104000
_diffrn_orient_matrix_UB_32      0.0025908000
_diffrn_orient_matrix_UB_33      0.0408295000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10087
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        74.000
_diffrn_reflns_theta_max         75.089
_diffrn_reflns_theta_min         5.332
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.193
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description
;
;
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.2142
_exptl_crystal_size_mid          0.0997
_exptl_crystal_size_min          0.0385
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2266
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0665P)²+1.6522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2008
_reflns_number_total             2266
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b10643_si_004.cif
_cod_data_source_block           xpc16_250abs
_cod_original_cell_volume        1110.59(14)
_cod_database_code               4127030
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C12 Ni N4 O12 Cl2 H20'
_chemical_oxdiff_usercomment
'Sample name JZ-1-p-104 Jie Zhu, Amanda Morris Lab'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Rigid body (RIGU) restrains
 Cl1, O5B, O5A, O4A, O4B, O7, O3A, O3B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(O3B)=Sof(O4B)=Sof(O5B)=1-FVAR(1)
 Sof(O3A)=Sof(O4A)=Sof(O5A)=FVAR(1)
4.a Free rotating group:
 O7(H7A,H7B)
4.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2A), C5(H5)
4.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2B,H2C), C3(H3A,H3B), C4(H4A,H4B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.5000 1.0000 0.0389(3) Uani 1 2 d S T P . .
O1 O 0.7836(7) 0.7559(3) 0.6707(7) 0.1119(18) Uani 1 1 d . . . . .
O2 O 0.8527(8) 0.6241(3) 0.6415(7) 0.124(2) Uani 1 1 d . . . . .
H2 H 0.897(13) 0.640(7) 0.577(13) 0.186 Uiso 1 1 d R . . . .
N1 N 0.2983(4) 0.4362(2) 0.9419(3) 0.0423(6) Uani 1 1 d . . . . .
H1 H 0.3226 0.3809 0.8932 0.051 Uiso 1 1 calc R . . . .
N2 N 0.4239(4) 0.5670(2) 0.8095(3) 0.0446(7) Uani 1 1 d . . . . .
H2A H 0.3804 0.6222 0.8422 0.054 Uiso 1 1 calc R . . . .
C1 C 0.2135(4) 0.4110(3) 1.0655(4) 0.0463(8) Uani 1 1 d . . . . .
H1A H 0.1152 0.3785 1.0176 0.056 Uiso 1 1 calc R . . . .
H1B H 0.1822 0.4638 1.1143 0.056 Uiso 1 1 calc R . . . .
C2 C 0.1856(5) 0.4856(3) 0.8161(5) 0.0499(9) Uani 1 1 d . . . . .
H2B H 0.1356 0.5337 0.8615 0.060 Uiso 1 1 calc R . . . .
H2C H 0.1003 0.4470 0.7586 0.060 Uiso 1 1 calc R . . . .
C3 C 0.2837(5) 0.5208(3) 0.7081(5) 0.0540(9) Uani 1 1 d . . . . .
H3A H 0.3206 0.4729 0.6509 0.065 Uiso 1 1 calc R . . . .
H3B H 0.2193 0.5613 0.6319 0.065 Uiso 1 1 calc R . . . .
C4 C 0.5365(5) 0.5933(3) 0.7128(4) 0.0508(9) Uani 1 1 d . . . . .
H4A H 0.4789 0.6289 0.6242 0.061 Uiso 1 1 calc R . . . .
H4B H 0.5772 0.5410 0.6704 0.061 Uiso 1 1 calc R . . . .
C5 C 0.6782(5) 0.6456(3) 0.8091(5) 0.0486(8) Uani 1 1 d . . . . .
H5 H 0.6359 0.6949 0.8610 0.058 Uiso 1 1 calc R . . . .
C6 C 0.7751(5) 0.6821(3) 0.6992(5) 0.0523(9) Uani 1 1 d . . . . .
Cl1 Cl 0.68445(15) 0.33087(7) 0.78032(14) 0.0655(3) Uani 1 1 d . U . . .
O3A O 0.7713(12) 0.3915(5) 0.6946(11) 0.108(3) Uani 0.598(10) 1 d . U . A 1
O4A O 0.5240(11) 0.3496(8) 0.7204(18) 0.135(4) Uani 0.598(10) 1 d . U . A 1
O5A O 0.731(2) 0.3548(10) 0.9331(12) 0.148(5) Uani 0.598(10) 1 d . U . A 1
O6 O 0.7253(6) 0.2465(3) 0.7444(7) 0.1069(16) Uani 1 1 d . . . . .
O3B O 0.5672(17) 0.3079(10) 0.8853(17) 0.113(4) Uani 0.402(10) 1 d . U . A 2
O4B O 0.8165(18) 0.3605(11) 0.893(2) 0.120(5) Uani 0.402(10) 1 d . U . A 2
O5B O 0.598(3) 0.3751(16) 0.667(2) 0.169(8) Uani 0.402(10) 1 d . U . A 2
O7 O 0.0204(5) 0.6889(4) 0.4622(5) 0.0975(14) Uani 1 1 d . U . . .
H7A H 0.0700 0.7339 0.5089 0.146 Uiso 1 1 d G . . . .
H7B H 0.0724 0.6685 0.3969 0.146 Uiso 1 1 d G . . . .
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'
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 0 0 0.0399 -0.9999 0.0001 0.0002 -0.0827 0.0105 0.1659
0 -1 0 0.0170 -0.0003 -1.0004 0.0003 -0.0182 -0.0991 -0.0025
0 1 0 0.0215 0.0003 1.0004 -0.0003 0.0182 0.0991 0.0025
1 5 3 0.0539 0.9998 4.9928 2.9968 0.6927 0.3847 -0.0306
5 -1 0 0.0571 4.9993 -1.0011 -0.0008 0.3953 -0.1515 -0.8321
1 2 -5 0.0854 1.0036 2.0154 -4.9980 -0.7457 0.3552 -0.3654
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Ni1 N1 180.0 3_667 .
N2 Ni1 N1 93.33(13) 3_667 .
N2 Ni1 N1 86.67(13) . .
N2 Ni1 N1 93.33(13) . 3_667
N2 Ni1 N1 86.67(13) 3_667 3_667
N2 Ni1 N2 180.0 3_667 .
C6 O2 H2 116(8) . .
Ni1 N1 H1 106.2 . .
C1 N1 Ni1 119.5(2) . .
C1 N1 H1 106.2 . .
C2 N1 Ni1 108.6(2) . .
C2 N1 H1 106.2 . .
C2 N1 C1 109.3(3) . .
Ni1 N2 H2A 105.9 . .
C3 N2 Ni1 108.8(2) . .
C3 N2 H2A 105.9 . .
C4 N2 Ni1 120.4(2) . .
C4 N2 H2A 105.9 . .
C4 N2 C3 109.1(3) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
N1 C1 C5 110.8(3) . 3_667
H1A C1 H1B 108.1 . .
C5 C1 H1A 109.5 3_667 .
C5 C1 H1B 109.5 3_667 .
N1 C2 H2B 110.4 . .
N1 C2 H2C 110.4 . .
N1 C2 C3 106.8(3) . .
H2B C2 H2C 108.6 . .
C3 C2 H2B 110.4 . .
C3 C2 H2C 110.4 . .
N2 C3 C2 106.4(3) . .
N2 C3 H3A 110.4 . .
N2 C3 H3B 110.4 . .
C2 C3 H3A 110.4 . .
C2 C3 H3B 110.4 . .
H3A C3 H3B 108.6 . .
N2 C4 H4A 109.4 . .
N2 C4 H4B 109.4 . .
N2 C4 C5 111.3(3) . .
H4A C4 H4B 108.0 . .
C5 C4 H4A 109.4 . .
C5 C4 H4B 109.4 . .
C1 C5 H5 108.9 3_667 .
C4 C5 C1 111.6(3) . 3_667
C4 C5 H5 108.9 . .
C6 C5 C1 109.7(3) . 3_667
C6 C5 C4 108.7(3) . .
C6 C5 H5 108.9 . .
O1 C6 O2 121.6(4) . .
O1 C6 C5 124.3(4) . .
O2 C6 C5 114.0(4) . .
O4A Cl1 O3A 104.2(7) . .
O4A Cl1 O6 112.7(6) . .
O5A Cl1 O3A 105.3(7) . .
O5A Cl1 O4A 110.8(10) . .
O5A Cl1 O6 116.3(7) . .
O6 Cl1 O3A 106.3(4) . .
O6 Cl1 O3B 98.9(6) . .
O4B Cl1 O6 104.9(8) . .
O4B Cl1 O3B 100.5(10) . .
O5B Cl1 O6 116.3(12) . .
O5B Cl1 O3B 104.3(12) . .
O5B Cl1 O4B 127.0(15) . .
H7A O7 H7B 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 1.939(3) 3_667
Ni1 N1 1.939(3) .
Ni1 N2 1.936(3) 3_667
Ni1 N2 1.936(3) .
O1 C6 1.161(6) .
O2 H2 0.79(11) .
O2 C6 1.280(6) .
N1 H1 0.9900 .
N1 C1 1.488(4) .
N1 C2 1.487(5) .
N2 H2A 0.9900 .
N2 C3 1.490(5) .
N2 C4 1.479(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 C5 1.528(5) 3_667
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C2 C3 1.502(6) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 C5 1.527(6) .
C5 C1 1.527(5) 3_667
C5 H5 0.9900 .
C5 C6 1.516(5) .
Cl1 O3A 1.495(7) .
Cl1 O4A 1.377(9) .
Cl1 O5A 1.354(10) .
Cl1 O6 1.391(4) .
Cl1 O3B 1.551(14) .
Cl1 O4B 1.387(14) .
Cl1 O5B 1.280(16) .
O7 H7A 0.8600 .
O7 H7B 0.8604 .
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
O2 H2 O7 0.79(11) 1.78(11) 2.560(5) 169(12) 1_655
N1 H1 O1 0.99 2.13 2.954(5) 139.4 2_646
N1 H1 O3B 0.99 2.38 3.145(13) 133.3 .
N2 H2A O5A 0.99 2.40 3.108(12) 127.5 3_667
N2 H2A O6 0.99 2.16 3.013(5) 143.1 2_656
O7 H7A O6 0.86 2.45 3.078(8) 130.8 2_656
O7 H7A O4B 0.86 2.24 3.098(19) 173.4 2_656
O7 H7B O3A 0.86 1.94 2.776(9) 163.3 3_666
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_4
Ni1 N1 C1 C5 -58.2(4) . 3_667
Ni1 N1 C2 C3 39.7(4) . .
Ni1 N2 C3 C2 39.6(4) . .
Ni1 N2 C4 C5 -56.4(4) . .
N1 C2 C3 N2 -51.5(4) . .
N2 C4 C5 C1 67.3(4) . 3_667
N2 C4 C5 C6 -171.6(3) . .
C1 N1 C2 C3 171.7(3) . .
C1 C5 C6 O1 -126.0(6) 3_667 .
C1 C5 C6 O2 52.2(6) 3_667 .
C2 N1 C1 C5 175.9(3) . 3_667
C3 N2 C4 C5 176.8(3) . .
C4 N2 C3 C2 172.7(3) . .
C4 C5 C6 O1 111.8(6) . .
C4 C5 C6 O2 -70.1(6) . .
