#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/44/4504440.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_4504440
loop_
_publ_author_name
'Hu, Sheng'
'Zhang, Jie-Peng'
'Li, Hao-Xiang'
'Tong, Ming-Liang'
'Chen, Xiao-Ming'
'Kitagawa, Susumu'
_publ_section_title
;
 A Dynamic Microporous Metal--Organic Framework with BCT Zeolite Topology:
 Construction, Structure, and Adsorption Behavior
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2286
_journal_paper_doi               10.1021/cg070602v
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C36 H43 N4 Ni2 O17.5'
_chemical_formula_weight         929.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.306(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8904(12)
_cell_length_b                   28.226(2)
_cell_length_c                   9.9562(9)
_cell_measurement_temperature    123(2)
_cell_volume                     4016.2(6)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998.'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            13733
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.7921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7438
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0635P)²+16.7631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                6339
_reflns_number_total             7438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070602v-file003.cif
_cod_data_source_block           complex_1
_cod_original_cell_volume        4016.3(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C36 H43 N4 Ni2 O17.50'
_cod_database_code               4504440
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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.17087(4) 0.50960(2) 0.81783(7) 0.01541(17) Uani 1 1 d D
Ni2 Ni 0.51089(4) 0.66437(2) 1.23384(7) 0.01799(18) Uani 1 1 d D
O1 O 0.1655(2) 0.58254(11) 0.8152(4) 0.0180(7) Uani 1 1 d .
O2 O 0.2867(3) 0.60098(14) 0.7368(5) 0.0407(11) Uani 1 1 d .
O3 O 0.3666(2) 0.66377(11) 1.1753(4) 0.0208(8) Uani 1 1 d .
O4 O 0.3580(3) 0.59277(14) 1.0779(5) 0.0408(11) Uani 1 1 d .
O5 O 0.6571(2) 0.66728(12) 1.2921(4) 0.0220(8) Uani 1 1 d .
O6 O 0.6900(3) 0.61175(17) 1.4584(5) 0.0489(13) Uani 1 1 d .
O7 O 0.8263(2) 0.56275(11) 1.1690(4) 0.0188(7) Uani 1 1 d .
O8 O 0.6739(3) 0.57228(14) 1.1188(8) 0.0677(19) Uani 1 1 d .
O1W O 0.2662(3) 0.51013(13) 0.6981(4) 0.0287(9) Uani 1 1 d D
H1WA H 0.308(3) 0.4914(17) 0.739(5) 0.09(3) Uiso 1 1 d D
H1WB H 0.284(3) 0.5384(8) 0.700(5) 0.039(19) Uiso 1 1 d D
O2W O 0.2776(2) 0.51174(13) 0.9970(4) 0.0253(9) Uani 1 1 d D
H2WA H 0.267(3) 0.4944(19) 1.059(3) 0.06(2) Uiso 1 1 d D
H2WB H 0.286(4) 0.5402(8) 1.026(5) 0.09(3) Uiso 1 1 d D
O3W O 0.5196(3) 0.62270(13) 1.0677(4) 0.0268(9) Uani 1 1 d D
H3WA H 0.473(2) 0.6041(13) 1.050(4) 0.027(16) Uiso 1 1 d D
H3WB H 0.570(2) 0.6064(16) 1.095(4) 0.06(2) Uiso 1 1 d D
O4W O 0.5113(3) 0.60594(13) 1.3621(4) 0.0302(9) Uani 1 1 d D
H4WA H 0.478(3) 0.5850(8) 1.3078(19) 0.036 Uiso 1 1 d D
H4WB H 0.5706(17) 0.5954(11) 1.365(3) 0.036 Uiso 1 1 d D
N1 N 0.0687(3) 0.50614(13) 0.9307(4) 0.0162(8) Uani 1 1 d .
N2 N 0.0666(3) 0.50369(14) 0.6288(4) 0.0173(8) Uani 1 1 d .
N3 N 0.5088(3) 0.70984(14) 1.3980(4) 0.0197(9) Uani 1 1 d .
N4 N 0.5114(3) 0.77732(14) 1.6022(4) 0.0189(9) Uani 1 1 d .
C1 C 0.2241(4) 0.61132(18) 0.7928(6) 0.0259(12) Uani 1 1 d .
C2 C 0.2135(4) 0.66309(17) 0.8263(6) 0.0223(11) Uani 1 1 d .
C3 C 0.2455(4) 0.69678(19) 0.7459(6) 0.0291(12) Uani 1 1 d .
H3 H 0.2772 0.6865 0.6806 0.035 Uiso 1 1 calc R
C4 C 0.2314(4) 0.7448(2) 0.7610(6) 0.0329(14) Uani 1 1 d .
H4 H 0.2562 0.7673 0.7104 0.039 Uiso 1 1 calc R
C5 C 0.1808(4) 0.75948(19) 0.8502(6) 0.0319(14) Uani 1 1 d .
H5 H 0.1666 0.7921 0.8560 0.038 Uiso 1 1 calc R
C6 C 0.1509(4) 0.72670(19) 0.9312(6) 0.0292(13) Uani 1 1 d .
H6 H 0.1161 0.7373 0.9923 0.035 Uiso 1 1 calc R
C7 C 0.1702(3) 0.67854(17) 0.9256(5) 0.0199(11) Uani 1 1 d .
C8 C 0.1484(3) 0.64657(17) 1.0308(6) 0.0219(11) Uani 1 1 d .
C9 C 0.0577(4) 0.6407(2) 1.0423(6) 0.0301(13) Uani 1 1 d .
H9 H 0.0073 0.6576 0.9817 0.036 Uiso 1 1 calc R
C10 C 0.0411(4) 0.6100(2) 1.1429(7) 0.0352(15) Uani 1 1 d .
H10 H -0.0210 0.6051 1.1481 0.042 Uiso 1 1 calc R
C11 C 0.1137(5) 0.5870(2) 1.2332(7) 0.0372(14) Uani 1 1 d .
H11 H 0.1017 0.5665 1.3019 0.045 Uiso 1 1 calc R
C12 C 0.2032(4) 0.5928(2) 1.2271(6) 0.0337(14) Uani 1 1 d .
H12 H 0.2529 0.5764 1.2909 0.040 Uiso 1 1 calc R
C13 C 0.2216(3) 0.62276(16) 1.1278(5) 0.0195(10) Uani 1 1 d .
C14 C 0.3221(4) 0.62722(17) 1.1268(6) 0.0231(11) Uani 1 1 d .
C15 C 0.7135(4) 0.64231(19) 1.3837(6) 0.0282(12) Uani 1 1 d .
C16 C 0.8165(4) 0.65164(17) 1.4149(6) 0.0247(12) Uani 1 1 d .
C17 C 0.8674(4) 0.64845(19) 1.5560(6) 0.0304(13) Uani 1 1 d .
H17 H 0.8361 0.6385 1.6222 0.037 Uiso 1 1 calc R
C18 C 0.9614(4) 0.6592(2) 1.6024(7) 0.0361(15) Uani 1 1 d .
H18 H 0.9944 0.6570 1.6989 0.043 Uiso 1 1 calc R
C19 C 1.0062(4) 0.67336(19) 1.5060(7) 0.0342(14) Uani 1 1 d .
H19 H 1.0710 0.6808 1.5360 0.041 Uiso 1 1 calc R
C20 C 0.9579(4) 0.67685(18) 1.3651(6) 0.0290(13) Uani 1 1 d .
H20 H 0.9902 0.6867 1.3002 0.035 Uiso 1 1 calc R
C21 C 0.8624(4) 0.66615(16) 1.3171(6) 0.0226(11) Uani 1 1 d .
C22 C 0.8187(3) 0.67165(17) 1.1627(6) 0.0216(11) Uani 1 1 d .
C23 C 0.8343(4) 0.71386(18) 1.0982(7) 0.0294(13) Uani 1 1 d .
H23 H 0.8682 0.7387 1.1544 0.035 Uiso 1 1 calc R
C24 C 0.8020(4) 0.7201(2) 0.9572(7) 0.0383(15) Uani 1 1 d .
H24 H 0.8145 0.7490 0.9166 0.046 Uiso 1 1 calc R
C25 C 0.7513(4) 0.6849(2) 0.8724(7) 0.0371(14) Uani 1 1 d .
H25 H 0.7293 0.6893 0.7740 0.045 Uiso 1 1 calc R
C26 C 0.7329(4) 0.64297(19) 0.9327(6) 0.0283(12) Uani 1 1 d .
H26 H 0.6968 0.6189 0.8754 0.034 Uiso 1 1 calc R
C27 C 0.7672(3) 0.63586(17) 1.0770(6) 0.0214(11) Uani 1 1 d .
C28 C 0.7533(3) 0.58696(17) 1.1291(6) 0.0215(11) Uani 1 1 d .
C29 C 0.0826(3) 0.47897(16) 1.0437(5) 0.0185(10) Uani 1 1 d .
H29 H 0.1412 0.4634 1.0784 0.022 Uiso 1 1 calc R
C30 C -0.0147(3) 0.52739(17) 0.8876(5) 0.0194(10) Uani 1 1 d .
H30 H -0.0277 0.5474 0.8077 0.023 Uiso 1 1 calc R
C31 C 0.0304(3) 0.54174(16) 0.5547(5) 0.0193(10) Uani 1 1 d .
H31 H 0.0507 0.5722 0.5911 0.023 Uiso 1 1 calc R
C32 C 0.0358(4) 0.46162(16) 0.5735(5) 0.0210(11) Uani 1 1 d .
H32 H 0.0598 0.4335 0.6233 0.025 Uiso 1 1 calc R
C33 C 0.4426(3) 0.71114(18) 1.4654(6) 0.0253(12) Uani 1 1 d .
H33 H 0.3938 0.6883 1.4434 0.030 Uiso 1 1 calc R
C34 C 0.4437(4) 0.74477(18) 1.5654(6) 0.0264(12) Uani 1 1 d .
H34 H 0.3950 0.7449 1.6098 0.032 Uiso 1 1 calc R
C35 C 0.5786(4) 0.77510(19) 1.5376(6) 0.0277(12) Uani 1 1 d .
H35 H 0.6291 0.7970 1.5628 0.033 Uiso 1 1 calc R
C36 C 0.5767(4) 0.74208(18) 1.4358(6) 0.0261(12) Uani 1 1 d .
H36 H 0.6252 0.7422 1.3909 0.031 Uiso 1 1 calc R
O5W O 0.5156(4) 0.5700(2) 0.6379(7) 0.0755(17) Uani 1 1 d .
H5WA H 0.4978 0.5923 0.6818 0.091 Uiso 1 1 d RD
H5WB H 0.5144 0.5800 0.5569 0.091 Uiso 1 1 d RD
O6W O 0.2047(4) 0.46896(18) 0.4308(5) 0.0543(14) Uani 1 1 d D
H6WA H 0.2178 0.4884 0.4988 0.065 Uiso 1 1 d RD
H6WB H 0.2202 0.4417 0.4678 0.07(3) Uiso 1 1 d RD
O7W O 0.4591(3) 0.64232(18) 0.7710(5) 0.0535(13) Uani 1 1 d D
H7WA H 0.4843 0.6403 0.8587 0.064 Uiso 1 1 d RD
H7WB H 0.4005 0.6376 0.7514 0.064 Uiso 1 1 d RD
O8W O 0.4689(7) 0.4845(3) 0.7365(8) 0.117(3) Uani 1 1 d DU
H8WA H 0.5040 0.4791 0.8184 0.141 Uiso 1 1 d RD
H8WB H 0.4829 0.5108 0.7058 0.141 Uiso 1 1 d RD
O9W O 0.6959(4) 0.5340(2) 0.7562(6) 0.0764(18) Uani 1 1 d D
H9WA H 0.6418 0.5450 0.7161 0.092 Uiso 1 1 d RD
H9WB H 0.7281 0.5329 0.6980 0.092 Uiso 1 1 d RD
O10W O 0.5271(9) 0.5034(6) 1.0213(18) 0.086(4) Uani 0.50 1 d PU
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'
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
O2W Ni1 O7 88.64(14) . 3_667
O2W Ni1 O1 89.97(14) . .
O7 Ni1 O1 176.60(15) 3_667 .
O2W Ni1 N2 175.90(16) . .
O7 Ni1 N2 88.56(14) 3_667 .
O1 Ni1 N2 92.99(14) . .
O2W Ni1 O1W 90.64(17) . .
O7 Ni1 O1W 92.23(15) 3_667 .
O1 Ni1 O1W 90.89(14) . .
N2 Ni1 O1W 86.49(16) . .
O2W Ni1 N1 92.10(16) . .
O7 Ni1 N1 85.70(14) 3_667 .
O1 Ni1 N1 91.25(14) . .
N2 Ni1 N1 90.67(16) . .
O1W Ni1 N1 176.53(15) . .
O3 Ni2 O3W 93.67(14) . .
O3 Ni2 O4W 89.44(14) . .
O3W Ni2 O4W 92.89(16) . .
O3 Ni2 N3 89.03(15) . .
O3W Ni2 N3 175.85(16) . .
O4W Ni2 N3 90.28(16) . .
O3 Ni2 O5 178.19(13) . .
O3W Ni2 O5 87.11(15) . .
O4W Ni2 O5 92.16(14) . .
N3 Ni2 O5 90.10(15) . .
O3 Ni2 N4 90.90(15) . 4_575
O3W Ni2 N4 86.25(16) . 4_575
O4W Ni2 N4 179.09(17) . 4_575
N3 Ni2 N4 90.56(16) . 4_575
O5 Ni2 N4 87.52(14) . 4_575
C1 O1 Ni1 128.5(3) . .
C14 O3 Ni2 120.9(3) . .
C15 O5 Ni2 127.4(3) . .
C28 O7 Ni1 124.5(3) . 3_667
Ni1 O1W H1WA 104.4(19) . .
Ni1 O1W H1WB 104.7(18) . .
H1WA O1W H1WB 114(3) . .
Ni1 O2W H2WA 111(2) . .
Ni1 O2W H2WB 109(2) . .
H2WA O2W H2WB 110(3) . .
Ni2 O3W H3WA 106.4(18) . .
Ni2 O3W H3WB 107.3(19) . .
H3WA O3W H3WB 109(3) . .
Ni2 O4W H4WA 104.9(13) . .
Ni2 O4W H4WB 96.5(13) . .
H4WA O4W H4WB 100(2) . .
C29 N1 C30 116.1(4) . .
C29 N1 Ni1 120.5(3) . .
C30 N1 Ni1 123.1(3) . .
C31 N2 C32 116.8(4) . .
C31 N2 Ni1 121.4(3) . .
C32 N2 Ni1 121.8(3) . .
C36 N3 C33 116.5(4) . .
C36 N3 Ni2 117.7(4) . .
C33 N3 Ni2 125.8(3) . .
C35 N4 C34 116.4(4) . .
C35 N4 Ni2 118.1(3) . 4_576
C34 N4 Ni2 125.1(4) . 4_576
O2 C1 O1 124.8(5) . .
O2 C1 C2 117.4(5) . .
O1 C1 C2 117.6(5) . .
C7 C2 C3 119.3(5) . .
C7 C2 C1 123.7(5) . .
C3 C2 C1 116.9(5) . .
C4 C3 C2 120.8(6) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C5 C4 C3 119.4(5) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 C6 119.9(5) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C5 C6 C7 121.7(6) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C2 C7 C6 118.4(5) . .
C2 C7 C8 123.1(4) . .
C6 C7 C8 118.4(5) . .
C9 C8 C13 117.8(5) . .
C9 C8 C7 122.5(5) . .
C13 C8 C7 119.5(4) . .
C8 C9 C10 120.2(5) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C11 C10 C9 120.0(5) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C12 C11 C10 121.3(6) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C11 C12 C13 119.9(6) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C12 C13 C8 120.7(5) . .
C12 C13 C14 116.9(5) . .
C8 C13 C14 122.4(5) . .
O3 C14 O4 123.2(5) . .
O3 C14 C13 119.1(4) . .
O4 C14 C13 117.7(4) . .
O6 C15 O5 124.8(5) . .
O6 C15 C16 116.0(5) . .
O5 C15 C16 119.0(5) . .
C21 C16 C17 119.0(5) . .
C21 C16 C15 125.3(5) . .
C17 C16 C15 115.5(5) . .
C18 C17 C16 122.3(6) . .
C18 C17 H17 118.8 . .
C16 C17 H17 118.8 . .
C19 C18 C17 118.4(6) . .
C19 C18 H18 120.8 . .
C17 C18 H18 120.8 . .
C18 C19 C20 120.8(5) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C19 C20 C21 121.2(6) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C16 C21 C20 118.2(5) . .
C16 C21 C22 126.0(5) . .
C20 C21 C22 115.8(5) . .
C23 C22 C27 117.7(5) . .
C23 C22 C21 118.5(5) . .
C27 C22 C21 123.7(4) . .
C24 C23 C22 121.8(5) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C23 C24 C25 120.6(5) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C24 C25 C26 119.3(6) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C25 C26 C27 120.5(5) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C26 C27 C22 120.1(5) . .
C26 C27 C28 116.1(5) . .
C22 C27 C28 123.6(5) . .
O8 C28 O7 124.9(5) . .
O8 C28 C27 120.0(5) . .
O7 C28 C27 114.7(4) . .
N1 C29 C30 122.1(4) . 3_567
N1 C29 H29 118.9 . .
C30 C29 H29 118.9 3_567 .
N1 C30 C29 121.7(5) . 3_567
N1 C30 H30 119.1 . .
C29 C30 H30 119.1 3_567 .
N2 C31 C32 122.1(4) . 3_566
N2 C31 H31 119.0 . .
C32 C31 H31 119.0 3_566 .
N2 C32 C31 121.1(4) . 3_566
N2 C32 H32 119.5 . .
C31 C32 H32 119.5 3_566 .
N3 C33 C34 121.5(5) . .
N3 C33 H33 119.3 . .
C34 C33 H33 119.3 . .
N4 C34 C33 122.0(5) . .
N4 C34 H34 119.0 . .
C33 C34 H34 119.0 . .
N4 C35 C36 121.7(5) . .
N4 C35 H35 119.2 . .
C36 C35 H35 119.2 . .
N3 C36 C35 122.0(5) . .
N3 C36 H36 119.0 . .
C35 C36 H36 119.0 . .
H5WA O5W H5WB 108.4 . .
H6WA O6W H6WB 105.2 . .
H7WA O7W H7WB 110.7 . .
H8WA O8W H8WB 110.8 . .
H9WA O9W H9WB 109.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2W 2.030(4) .
Ni1 O7 2.046(3) 3_667
Ni1 O1 2.060(3) .
Ni1 N2 2.083(4) .
Ni1 O1W 2.095(4) .
Ni1 N1 2.132(4) .
Ni2 O3 2.063(3) .
Ni2 O3W 2.064(4) .
Ni2 O4W 2.085(4) .
Ni2 N3 2.085(4) .
Ni2 O5 2.091(3) .
Ni2 N4 2.105(4) 4_575
O1 C1 1.256(6) .
O2 C1 1.248(7) .
O3 C14 1.247(6) .
O4 C14 1.270(6) .
O5 C15 1.267(6) .
O6 C15 1.251(7) .
O7 C28 1.251(6) .
O7 Ni1 2.046(3) 3_667
O8 C28 1.230(7) .
O1W H1WA 0.83(2) .
O1W H1WB 0.839(19) .
O2W H2WA 0.834(19) .
O2W H2WB 0.853(19) .
O3W H3WA 0.849(19) .
O3W H3WB 0.850(19) .
O4W H4WA 0.858(16) .
O4W H4WB 0.925(17) .
N1 C29 1.328(6) .
N1 C30 1.337(6) .
N2 C31 1.329(6) .
N2 C32 1.335(6) .
N3 C36 1.334(6) .
N3 C33 1.339(7) .
N4 C35 1.335(7) .
N4 C34 1.336(6) .
N4 Ni2 2.105(4) 4_576
C1 C2 1.517(7) .
C2 C7 1.393(8) .
C2 C3 1.410(8) .
C3 C4 1.385(8) .
C3 H3 0.9500 .
C4 C5 1.380(9) .
C4 H4 0.9500 .
C5 C6 1.381(9) .
C5 H5 0.9500 .
C6 C7 1.394(7) .
C6 H6 0.9500 .
C7 C8 1.486(8) .
C8 C9 1.396(8) .
C8 C13 1.408(7) .
C9 C10 1.398(9) .
C9 H9 0.9500 .
C10 C11 1.360(9) .
C10 H10 0.9500 .
C11 C12 1.360(9) .
C11 H11 0.9500 .
C12 C13 1.385(8) .
C12 H12 0.9500 .
C13 C14 1.505(7) .
C15 C16 1.499(8) .
C16 C21 1.399(8) .
C16 C17 1.400(8) .
C17 C18 1.380(8) .
C17 H17 0.9500 .
C18 C19 1.373(10) .
C18 H18 0.9500 .
C19 C20 1.388(8) .
C19 H19 0.9500 .
C20 C21 1.400(7) .
C20 H20 0.9500 .
C21 C22 1.500(8) .
C22 C23 1.403(7) .
C22 C27 1.403(7) .
C23 C24 1.362(9) .
C23 H23 0.9500 .
C24 C25 1.383(9) .
C24 H24 0.9500 .
C25 C26 1.388(9) .
C25 H25 0.9500 .
C26 C27 1.397(8) .
C26 H26 0.9500 .
C27 C28 1.509(7) .
C29 C30 1.382(7) 3_567
C29 H29 0.9500 .
C30 C29 1.382(7) 3_567
C30 H30 0.9500 .
C31 C32 1.379(7) 3_566
C31 H31 0.9500 .
C32 C31 1.379(7) 3_566
C32 H32 0.9500 .
C33 C34 1.373(8) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.372(8) .
C35 H35 0.9500 .
C36 H36 0.9500 .
O5W H5WA 0.8498 .
O5W H5WB 0.8499 .
O6W H6WA 0.8499 .
O6W H6WB 0.8556 .
O7W H7WA 0.8499 .
O7W H7WB 0.8499 .
O8W H8WA 0.8500 .
O8W H8WB 0.8498 .
O9W H9WA 0.8500 .
O9W H9WB 0.8499 .
O10W O10W 0.82(2) 3_667
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
O1W H1WA O8 0.83(2) 2.26(3) 2.935(7) 139(3) 3_667
O1W H1WA O8W 0.83(2) 2.41(3) 3.021(10) 131(3) .
O1W H1WB O2 0.839(19) 1.80(2) 2.598(5) 158(3) .
O2W H2WA O9W 0.834(19) 1.944(17) 2.705(7) 151(3) 3_667
O2W H2WB O4 0.853(19) 1.82(3) 2.602(5) 152(7) .
O3W H3WA O4 0.849(19) 1.84(3) 2.580(6) 145(2) .
O3W H3WB O8 0.850(19) 1.787(18) 2.627(5) 169(4) .
O4W H4WA O8W 0.858(16) 2.21(4) 2.780(9) 124(3) 3_667
O4W H4WA O4 0.858(16) 2.49(2) 3.119(6) 131(2) .
O4W H4WB O6 0.925(17) 1.82(3) 2.568(6) 136(3) .
O5W H5WA O7W 0.85 1.84 2.694(8) 177.6 .
O5W H5WB O4W 0.85 2.06 2.910(8) 178.7 1_554
O6W H6WA O1W 0.85 2.01 2.812(6) 157.3 .
O6W H6WB O6 0.86 2.01 2.810(6) 154.4 3_667
O7W H7WA O3W 0.85 2.06 2.890(6) 165.5 .
O7W H7WB O2 0.85 1.95 2.752(6) 156.0 .
O8W H8WA O10W 0.85 1.85 2.42(2) 122.9 3_667
O8W H8WA O10W 0.85 2.07 2.774(18) 140.0 .
O8W H8WB O5W 0.85 1.92 2.767(10) 179.5 .
O9W H9WA O5W 0.85 1.95 2.802(8) 175.7 .
O9W H9WB O6W 0.85 1.84 2.686(9) 178.7 3_666
