#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:12:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180470 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/39/7213918.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_7213918
loop_
_publ_author_name
'Jiang, Xiang'
'Li, Zijian'
'Zhai, Yanyun'
'Yan, Ge'
'Xia, Hua'
'Li, Zhaohao'
_publ_section_title
;
 Porous coordination polymers based on azamacrocyclic complex: syntheses,
 solvent-induced reversible crystal-to-crystal transformation and gas
 sorption properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              805
_journal_paper_doi               10.1039/c3ce42021c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C96 H114 N24 Ni3 O18'
_chemical_formula_weight         2068.24
_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                 102.629(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.589(4)
_cell_length_b                   17.784(9)
_cell_length_c                   38.729(19)
_cell_measurement_reflns_used    1149
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.49
_cell_measurement_theta_min      2.44
_cell_volume                     5773(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0773
_diffrn_reflns_av_sigmaI/netI    0.1688
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            20808
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_correction_T_min  0.9610
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9766
_refine_ls_number_restraints     375
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0405P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                4149
_reflns_number_total             10183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42021c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7213918
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N4 N 0.0313(6) 0.4774(3) 0.05257(13) 0.0443(15) Uiso 0.674(9) 1 d PD . 1
H4A H -0.0319 0.5091 0.0614 0.053 Uiso 0.674(9) 1 d PR . 1
C32 C 0.1922(12) 0.4964(7) 0.0706(2) 0.048(9) Uiso 0.674(9) 1 d PD . 1
H32B H 0.2637 0.4604 0.0640 0.058 Uiso 0.674(9) 1 d PR . 1
H32D H 0.2070 0.4963 0.0959 0.058 Uiso 0.674(9) 1 d PR . 1
C33 C 0.2277(15) 0.5729(6) 0.0557(2) 0.071(4) Uiso 0.674(9) 1 d PD . 1
H33A H 0.3358 0.5879 0.0655 0.086 Uiso 0.674(9) 1 d PR . 1
H33B H 0.1578 0.6087 0.0631 0.086 Uiso 0.674(9) 1 d PR . 1
N5 N 0.1986(8) 0.5729(4) 0.0176(2) 0.040(3) Uiso 0.674(9) 1 d PD . 1
C34 C 0.1524(12) 0.6462(5) -0.0001(2) 0.056(4) Uiso 0.674(9) 1 d PD . 1
H34A H 0.2190 0.6869 0.0108 0.067 Uiso 0.674(9) 1 d PR . 1
H34B H 0.0431 0.6571 0.0001 0.067 Uiso 0.674(9) 1 d PR . 1
C35 C 0.3064(12) 0.5798(6) -0.0340(2) 0.074(4) Uiso 0.674(9) 1 d PD . 1
H35A H 0.2815 0.5398 -0.0510 0.088 Uiso 0.674(9) 1 d PR . 1
H35B H 0.3968 0.6071 -0.0383 0.088 Uiso 0.674(9) 1 d PR . 1
C36 C 0.3423(10) 0.5517(6) 0.0048(2) 0.057(4) Uiso 0.674(9) 1 d PD . 1
H36A H 0.3586 0.4966 0.0059 0.068 Uiso 0.674(9) 1 calc PR . 1
H36B H 0.4385 0.5766 0.0189 0.068 Uiso 0.674(9) 1 calc PR . 1
N6 N 0.1683(9) 0.6312(5) -0.0368(2) 0.055(3) Uiso 0.674(9) 1 d PD . 1
C37 C 0.0230(13) 0.5981(5) -0.0586(2) 0.044(8) Uiso 0.674(9) 1 d PD . 1
H37A H 0.0340 0.6016 -0.0827 0.053 Uiso 0.674(9) 1 d PR . 1
H37B H -0.0634 0.6308 -0.0565 0.053 Uiso 0.674(9) 1 d PR . 1
C32' C 0.037(3) 0.5949(12) -0.0577(4) 0.10(3) Uiso 0.326(9) 1 d PD . 2
H32A H 0.0428 0.6049 -0.0818 0.151 Uiso 0.326(9) 1 d PR . 2
H32C H -0.0226 0.6340 -0.0495 0.151 Uiso 0.326(9) 1 d PR . 2
C33' C 0.2073(18) 0.5934(12) -0.0336(3) 0.093(11) Uiso 0.326(9) 1 d PD . 2
H33C H 0.2601 0.6406 -0.0347 0.111 Uiso 0.326(9) 1 d PR . 2
H33D H 0.2684 0.5546 -0.0416 0.111 Uiso 0.326(9) 1 d PR . 2
N5' N 0.1910(12) 0.5767(6) 0.0024(3) 0.032(5) Uiso 0.326(9) 1 d PD . 2
C34' C 0.3346(12) 0.5428(9) 0.0254(3) 0.045(7) Uiso 0.326(9) 1 d PD . 2
H34C H 0.4311 0.5688 0.0242 0.054 Uiso 0.326(9) 1 d PR . 2
H34D H 0.3433 0.4908 0.0193 0.054 Uiso 0.326(9) 1 d PR . 2
C35' C 0.210(3) 0.6232(11) 0.0607(4) 0.080(8) Uiso 0.326(9) 1 d PDU . 2
H35C H 0.1204 0.6164 0.0715 0.096 Uiso 0.326(9) 1 d PR . 2
H35D H 0.2795 0.6606 0.0737 0.096 Uiso 0.326(9) 1 d PR . 2
C36' C 0.1633(19) 0.6455(6) 0.0209(4) 0.056(7) Uiso 0.326(9) 1 d PDU . 2
H36C H 0.0508 0.6556 0.0150 0.067 Uiso 0.326(9) 1 d PR . 2
H36D H 0.2199 0.6889 0.0155 0.067 Uiso 0.326(9) 1 d PR . 2
N6' N 0.298(2) 0.5512(9) 0.0603(4) 0.083(9) Uiso 0.326(9) 1 d PD . 2
C37' C 0.1996(17) 0.4892(13) 0.0695(4) 0.09(3) Uiso 0.326(9) 1 d PD . 2
H37C H 0.2109 0.4902 0.0947 0.104 Uiso 0.326(9) 1 d PR . 2
H37D H 0.2516 0.4443 0.0641 0.104 Uiso 0.326(9) 1 d PR . 2
N4' N 0.0313(6) 0.4774(3) 0.05257(13) 0.0443(15) Uiso 0.326(9) 1 d PD . 2
H4'A H -0.0272 0.5190 0.0639 0.053 Uiso 0.326(9) 1 d PR . 2
N7 N 0.3969(6) -0.1524(3) 0.34741(13) 0.0439(15) Uiso 0.521(6) 1 d PD A 3
H7A H 0.4489 -0.1191 0.3365 0.053 Uiso 0.521(6) 1 d PR A 3
C38 C 0.2502(13) -0.1143(11) 0.3513(3) 0.060(8) Uiso 0.521(6) 1 d PD A 3
H38A H 0.2759 -0.0647 0.3606 0.072 Uiso 0.521(6) 1 d PR A 3
H38B H 0.2097 -0.1417 0.3688 0.072 Uiso 0.521(6) 1 d PR A 3
N8 N 0.1188(12) -0.1073(6) 0.3205(3) 0.056(4) Uiso 0.521(6) 1 d PD A 3
C39 C 0.0436(14) -0.1799(6) 0.3082(3) 0.050(4) Uiso 0.521(6) 1 d PD A 3
H39A H -0.0665 -0.1741 0.2966 0.060 Uiso 0.521(6) 1 d PR A 3
H39B H 0.0534 -0.2148 0.3275 0.060 Uiso 0.521(6) 1 d PR A 3
C40 C 0.1624(16) -0.1377(6) 0.2624(3) 0.052(4) Uiso 0.521(6) 1 d PD A 3
H40A H 0.2589 -0.1422 0.2539 0.063 Uiso 0.521(6) 1 d PR A 3
H40B H 0.0732 -0.1309 0.2429 0.063 Uiso 0.521(6) 1 d PR A 3
C41 C 0.1710(16) -0.0744(7) 0.2898(3) 0.058(4) Uiso 0.521(6) 1 d PD A 3
H41A H 0.2791 -0.0572 0.2973 0.069 Uiso 0.521(6) 1 d PR A 3
H41B H 0.1052 -0.0324 0.2802 0.069 Uiso 0.521(6) 1 d PR A 3
N9 N 0.1493(17) -0.2032(7) 0.2845(3) 0.044(10) Uiso 0.521(6) 1 d PD A 3
C42 C 0.0898(14) -0.2699(6) 0.2633(4) 0.049(4) Uiso 0.521(6) 1 d PD A 3
H42A H 0.0101 -0.2575 0.2426 0.058 Uiso 0.521(6) 1 d PR A 3
H42B H 0.0407 -0.3020 0.2778 0.058 Uiso 0.521(6) 1 d PR A 3
C43 C 0.2221(17) -0.3176(12) 0.2521(3) 0.041(8) Uiso 0.521(6) 1 d PD A 3
H43A H 0.2819 -0.2857 0.2398 0.050 Uiso 0.521(6) 1 d PR A 3
H43B H 0.1791 -0.3588 0.2369 0.050 Uiso 0.521(6) 1 d PR A 3
N10 N 0.3282(6) -0.3392(3) 0.28516(12) 0.0410(15) Uiso 0.521(6) 1 d PD A 3
H10A H 0.2743 -0.3735 0.2951 0.049 Uiso 0.521(6) 1 d PR A 3
C44 C 0.4801(13) -0.3730(12) 0.2829(3) 0.042(8) Uiso 0.521(6) 1 d PD A 3
H44A H 0.5188 -0.3429 0.2660 0.050 Uiso 0.521(6) 1 d PR A 3
H44B H 0.4617 -0.4226 0.2731 0.050 Uiso 0.521(6) 1 d PR A 3
N11 N 0.6125(13) -0.3810(6) 0.3135(3) 0.062(4) Uiso 0.521(6) 1 d PD A 3
C45 C 0.6863(15) -0.3081(6) 0.3259(3) 0.057(4) Uiso 0.521(6) 1 d PD A 3
H45A H 0.6742 -0.2733 0.3066 0.069 Uiso 0.521(6) 1 d PR A 3
H45B H 0.7969 -0.3126 0.3374 0.069 Uiso 0.521(6) 1 d PR A 3
C46 C 0.5643(15) -0.3522(6) 0.3700(3) 0.050(4) Uiso 0.521(6) 1 d PD A 3
H46A H 0.6523 -0.3580 0.3899 0.060 Uiso 0.521(6) 1 d PR A 3
H46B H 0.4665 -0.3499 0.3781 0.060 Uiso 0.521(6) 1 d PR A 3
C47 C 0.5602(17) -0.4169(7) 0.3433(3) 0.066(5) Uiso 0.521(6) 1 d PD A 3
H47A H 0.6324 -0.4567 0.3528 0.079 Uiso 0.521(6) 1 d PR A 3
H47B H 0.4547 -0.4373 0.3358 0.079 Uiso 0.521(6) 1 d PR A 3
N12 N 0.5756(17) -0.2845(7) 0.3489(4) 0.055(7) Uiso 0.521(6) 1 d PD A 3
C48 C 0.6369(18) -0.2203(7) 0.3713(4) 0.073(6) Uiso 0.521(6) 1 d PD A 3
H48A H 0.6997 -0.1898 0.3590 0.088 Uiso 0.521(6) 1 d PR A 3
H48B H 0.7057 -0.2370 0.3929 0.088 Uiso 0.521(6) 1 d PR A 3
C49 C 0.5029(18) -0.1730(12) 0.3810(3) 0.051(5) Uiso 0.521(6) 1 d PDU A 3
H49A H 0.4466 -0.2000 0.3960 0.061 Uiso 0.521(6) 1 d PR A 3
H49B H 0.5477 -0.1283 0.3932 0.061 Uiso 0.521(6) 1 d PR A 3
N7' N 0.3282(6) -0.3392(3) 0.28516(12) 0.0410(15) Uiso 0.479(6) 1 d PD A 4
H7'A H 0.2664 -0.3738 0.2970 0.049 Uiso 0.479(6) 1 d PR A 4
C38' C 0.2291(19) -0.3297(11) 0.2498(3) 0.063(12) Uiso 0.479(6) 1 d PD A 4
H38C H 0.1909 -0.3781 0.2407 0.076 Uiso 0.479(6) 1 d PR A 4
H38D H 0.2973 -0.3112 0.2351 0.076 Uiso 0.479(6) 1 d PR A 4
N8' N 0.0913(13) -0.2790(6) 0.2443(3) 0.065(4) Uiso 0.479(6) 1 d PD A 4
C39' C 0.1350(16) -0.1988(7) 0.2494(3) 0.056(5) Uiso 0.479(6) 1 d PD A 4
H39C H 0.0550 -0.1661 0.2360 0.067 Uiso 0.479(6) 1 d PR A 4
H39D H 0.2369 -0.1888 0.2439 0.067 Uiso 0.479(6) 1 d PR A 4
C40' C -0.0011(17) -0.2327(8) 0.2935(4) 0.072(6) Uiso 0.479(6) 1 d PD A 4
H40C H 0.0203 -0.2506 0.3175 0.087 Uiso 0.479(6) 1 d PR A 4
H40D H -0.0933 -0.2006 0.2894 0.087 Uiso 0.479(6) 1 d PR A 4
C41' C -0.0190(17) -0.2987(8) 0.2674(4) 0.071(5) Uiso 0.479(6) 1 d PD A 4
H41C H 0.0124 -0.3457 0.2790 0.085 Uiso 0.479(6) 1 d PR A 4
H41D H -0.1272 -0.3028 0.2542 0.085 Uiso 0.479(6) 1 d PR A 4
N9' N 0.146(2) -0.1945(9) 0.2875(4) 0.056(12) Uiso 0.479(6) 1 d PD A 4
C42' C 0.161(2) -0.1190(9) 0.3029(4) 0.081(6) Uiso 0.479(6) 1 d PD A 4
H42C H 0.0600 -0.0932 0.2985 0.097 Uiso 0.479(6) 1 d PR A 4
H42D H 0.2277 -0.0921 0.2903 0.097 Uiso 0.479(6) 1 d PR A 4
C43' C 0.2406(18) -0.1143(15) 0.3432(4) 0.076(10) Uiso 0.479(6) 1 d PD A 4
H43C H 0.1774 -0.1392 0.3573 0.091 Uiso 0.479(6) 1 d PR A 4
H43D H 0.2515 -0.0622 0.3498 0.091 Uiso 0.479(6) 1 d PR A 4
N10' N 0.3969(6) -0.1524(3) 0.34741(13) 0.0439(15) Uiso 0.479(6) 1 d PD A 4
H10B H 0.4586 -0.1186 0.3379 0.053 Uiso 0.479(6) 1 d PR A 4
C44' C 0.4844(19) -0.1652(12) 0.3831(3) 0.059(6) Uiso 0.479(6) 1 d PDU A 4
H44C H 0.4097 -0.1893 0.3946 0.071 Uiso 0.479(6) 1 d PR A 4
H44D H 0.5161 -0.1188 0.3954 0.071 Uiso 0.479(6) 1 d PR A 4
N11' N 0.6206(13) -0.2157(6) 0.3869(3) 0.054(4) Uiso 0.479(6) 1 d PD A 4
C45' C 0.5750(16) -0.2956(7) 0.3807(3) 0.054(5) Uiso 0.479(6) 1 d PD A 4
H45C H 0.4722 -0.3070 0.3853 0.065 Uiso 0.479(6) 1 d PR A 4
H45D H 0.6543 -0.3290 0.3937 0.065 Uiso 0.479(6) 1 d PR A 4
C46' C 0.7237(16) -0.2612(8) 0.3389(4) 0.069(5) Uiso 0.479(6) 1 d PD A 4
H46C H 0.8168 -0.2926 0.3428 0.083 Uiso 0.479(6) 1 d PR A 4
H46D H 0.7044 -0.2404 0.3155 0.083 Uiso 0.479(6) 1 d PR A 4
C47' C 0.7361(15) -0.1968(7) 0.3662(3) 0.053(5) Uiso 0.479(6) 1 d PD A 4
H47C H 0.8434 -0.1932 0.3799 0.064 Uiso 0.479(6) 1 d PR A 4
H47D H 0.7047 -0.1488 0.3556 0.064 Uiso 0.479(6) 1 d PR A 4
N12' N 0.5747(16) -0.2984(8) 0.3430(3) 0.043(6) Uiso 0.479(6) 1 d PD A 4
C48' C 0.555(2) -0.3736(8) 0.3277(4) 0.075(6) Uiso 0.479(6) 1 d PD A 4
H48C H 0.4963 -0.4033 0.3412 0.090 Uiso 0.479(6) 1 d PR A 4
H48D H 0.6595 -0.3958 0.3312 0.090 Uiso 0.479(6) 1 d PR A 4
C49' C 0.477(2) -0.3795(16) 0.2881(4) 0.076(13) Uiso 0.479(6) 1 d PD A 4
H49C H 0.5378 -0.3573 0.2728 0.091 Uiso 0.479(6) 1 d PR A 4
H49D H 0.4596 -0.4318 0.2823 0.091 Uiso 0.479(6) 1 d PR A 4
C1 C 0.6772(6) 0.0050(4) 0.04857(14) 0.0261(15) Uani 1 1 d U . .
C2 C 0.6946(7) -0.0289(4) 0.08093(15) 0.0310(17) Uani 1 1 d . . .
H2 H 0.6316 -0.0118 0.0967 0.037 Uiso 1 1 calc R . .
C3 C 0.8017(7) -0.0876(4) 0.09139(16) 0.0311(17) Uani 1 1 d . . .
C4 C 0.8917(7) -0.1145(4) 0.06870(16) 0.0338(17) Uani 1 1 d . . .
H4 H 0.9642 -0.1548 0.0759 0.041 Uiso 1 1 calc R . .
C5 C 0.8765(7) -0.0829(4) 0.03529(16) 0.0280(16) Uani 1 1 d . . .
C6 C 0.7718(7) -0.0224(3) 0.02591(15) 0.0292(16) Uani 1 1 d U . .
H6 H 0.7643 0.0010 0.0035 0.035 Uiso 1 1 calc R . .
C7 C 0.5622(8) 0.0670(4) 0.03793(17) 0.0323(17) Uani 1 1 d . . .
C8 C 0.4958(8) 0.1831(4) 0.00351(17) 0.0341(17) Uani 1 1 d . . .
C9 C 0.4344(8) 0.2239(4) 0.02818(18) 0.051(2) Uani 1 1 d . . .
H9 H 0.4568 0.2089 0.0523 0.061 Uiso 1 1 calc R . .
C10 C 0.3417(7) 0.2857(4) 0.01749(17) 0.0386(18) Uani 1 1 d . . .
H10 H 0.2961 0.3125 0.0341 0.046 Uiso 1 1 calc R . .
C11 C 0.3133(8) 0.3101(4) -0.01803(17) 0.0360(17) Uani 1 1 d . . .
C12 C 0.3785(8) 0.2704(4) -0.04187(19) 0.0440(19) Uani 1 1 d . . .
H12 H 0.3617 0.2862 -0.0658 0.053 Uiso 1 1 calc R . .
C13 C 0.4688(8) 0.2071(4) -0.03057(17) 0.0395(18) Uani 1 1 d . . .
H13 H 0.5132 0.1797 -0.0471 0.047 Uiso 1 1 calc R . .
C14 C 0.2075(8) 0.3797(4) -0.0279(2) 0.049(2) Uani 1 1 d U . .
C16 C 0.8051(8) -0.1272(5) 0.12682(18) 0.0423(19) Uani 1 1 d . . .
C17 C 0.7455(8) -0.0999(4) 0.18547(19) 0.044(2) Uani 1 1 d . . .
C18 C 0.6637(9) -0.1667(5) 0.18920(19) 0.061(2) Uani 1 1 d . . .
H18 H 0.6459 -0.2029 0.1707 0.073 Uiso 1 1 calc R . .
C19 C 0.6101(8) -0.1800(5) 0.21897(19) 0.056(2) Uani 1 1 d . . .
H19 H 0.5570 -0.2260 0.2213 0.068 Uiso 1 1 calc R . .
C20 C 0.6311(8) -0.1278(4) 0.24612(18) 0.0416(19) Uani 1 1 d . . .
C21 C 0.7187(9) -0.0627(4) 0.24349(18) 0.051(2) Uani 1 1 d . . .
H21 H 0.7382 -0.0274 0.2624 0.061 Uiso 1 1 calc R . .
C22 C 0.7776(8) -0.0492(4) 0.21336(17) 0.0421(19) Uani 1 1 d . . .
H22 H 0.8396 -0.0056 0.2119 0.051 Uiso 1 1 calc R . .
C23 C 0.5640(9) -0.1401(5) 0.2776(2) 0.055(2) Uani 1 1 d . . .
C24 C 0.9716(8) -0.1108(4) 0.01038(17) 0.0355(18) Uani 1 1 d . . .
C25 C 0.9602(7) -0.1223(4) -0.05427(15) 0.0267(16) Uani 1 1 d . . .
C26 C 1.0597(7) -0.1824(4) -0.05599(17) 0.0348(17) Uani 1 1 d . . .
H26 H 1.0836 -0.2178 -0.0372 0.042 Uiso 1 1 calc R . .
C27 C 1.1252(7) -0.1902(4) -0.08613(16) 0.0315(17) Uani 1 1 d . . .
H27 H 1.1927 -0.2318 -0.0877 0.038 Uiso 1 1 calc R . .
C28 C 1.0932(7) -0.1390(4) -0.11310(16) 0.0283(16) Uani 1 1 d . . .
C29 C 0.9922(7) -0.0784(4) -0.11107(16) 0.0321(17) Uani 1 1 d . . .
H29 H 0.9705 -0.0425 -0.1297 0.038 Uiso 1 1 calc R . .
C30 C 0.9231(7) -0.0705(4) -0.08208(16) 0.0330(17) Uani 1 1 d . . .
H30 H 0.8514 -0.0303 -0.0811 0.040 Uiso 1 1 calc R . .
C31 C 1.1721(8) -0.1437(5) -0.14404(17) 0.043(2) Uani 1 1 d . . .
N1 N 0.5888(6) 0.1176(3) 0.01400(13) 0.0311(13) Uani 1 1 d . . .
H1 H 0.6702 0.1094 0.0041 0.037 Uiso 1 1 calc R . .
N2 N 0.7889(6) -0.0786(3) 0.15337(14) 0.0417(15) Uani 1 1 d . . .
H2A H 0.8067 -0.0306 0.1503 0.050 Uiso 1 1 calc R . .
N3 N 0.8940(6) -0.1082(3) -0.02407(13) 0.0365(15) Uani 1 1 d . . .
H3 H 0.7920 -0.0967 -0.0283 0.044 Uiso 1 1 calc R . .
Ni2 Ni 0.36180(9) -0.24523(6) 0.31608(2) 0.0365(3) Uani 1 1 d . . .
Ni1 Ni 0.0000 0.5000 0.0000 0.0339(3) Uani 1 2 d SD . .
O1 O 0.4429(5) 0.0702(3) 0.05168(11) 0.0451(13) Uani 1 1 d . . .
O2 O 0.1545(5) 0.4104(2) -0.00375(12) 0.0376(12) Uani 1 1 d U . .
O3 O 0.1830(6) 0.4012(3) -0.06030(13) 0.0642(16) Uani 1 1 d . . .
O4 O 0.8207(6) -0.1944(3) 0.12940(12) 0.0609(15) Uani 1 1 d . . .
O5 O 0.4844(5) -0.1995(3) 0.27965(11) 0.0447(13) Uani 1 1 d . A .
O6 O 0.5833(7) -0.0884(3) 0.30227(14) 0.0717(17) Uani 1 1 d . . .
O7 O 1.1146(6) -0.1295(3) 0.01971(12) 0.0563(15) Uani 1 1 d . . .
O8 O 1.2350(5) -0.2078(3) -0.14779(10) 0.0383(12) Uani 1 1 d . . .
O9 O 1.1698(6) -0.0879(3) -0.16312(13) 0.0615(16) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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'
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
C32 N4 C37 116.4(7) . 3_565
C32 N4 Ni1 109.9(5) . .
C37 N4 Ni1 111.4(4) 3_565 .
C32 N4 H4A 105.2 . .
C37 N4 H4A 106.0 3_565 .
Ni1 N4 H4A 107.3 . .
C32 N4 H4'A 97.4 . .
C37 N4 H4'A 112.7 3_565 .
Ni1 N4 H4'A 108.1 . .
H4A N4 H4'A 8.3 . .
N4 C32 C33 105.9(7) . .
N4 C32 H32B 108.3 . .
C33 C32 H32B 107.5 . .
N4 C32 H32D 113.1 . .
C33 C32 H32D 113.0 . .
H32B C32 H32D 108.8 . .
N4 C32 H37C 113.5 . .
C33 C32 H37C 118.8 . .
H32B C32 H37C 102.2 . .
H32D C32 H37C 7.2 . .
N4 C32 H37D 97.7 . .
C33 C32 H37D 121.1 . .
H32B C32 H37D 14.7 . .
H32D C32 H37D 105.2 . .
H37C C32 H37D 98.2 . .
N5 C33 C32 112.3(7) . .
N5 C33 H33A 109.9 . .
C32 C33 H33A 110.6 . .
N5 C33 H33B 109.0 . .
C32 C33 H33B 106.7 . .
H33A C33 H33B 108.3 . .
N5 C33 H35C 116.8 . .
C32 C33 H35C 96.8 . .
H33A C33 H35C 109.8 . .
H33B C33 H35C 10.4 . .
C33 N5 C36 111.9(8) . .
C33 N5 C34 116.1(7) . .
C36 N5 C34 103.2(6) . .
C33 N5 Ni1 106.0(5) . .
C36 N5 Ni1 114.0(6) . .
C34 N5 Ni1 105.8(5) . .
N6 C34 N5 102.3(7) . .
N6 C34 H34A 112.6 . .
N5 C34 H34A 112.7 . .
N6 C34 H34B 109.9 . .
N5 C34 H34B 109.7 . .
H34A C34 H34B 109.5 . .
N6 C34 H36C 138.1 . .
N5 C34 H36C 92.8 . .
H34A C34 H36C 96.5 . .
H34B C34 H36C 28.9 . .
N6 C34 H36D 121.4 . .
N5 C34 H36D 108.0 . .
H34A C34 H36D 8.9 . .
H34B C34 H36D 105.3 . .
H36C C34 H36D 89.3 . .
N6 C35 C36 104.8(6) . .
N6 C35 H35A 110.6 . .
C36 C35 H35A 113.1 . .
N6 C35 H35B 109.9 . .
C36 C35 H35B 109.4 . .
H35A C35 H35B 108.9 . .
N6 C35 H33C 32.0 . .
C36 C35 H33C 108.5 . .
H35A C35 H33C 131.2 . .
H35B C35 H33C 79.0 . .
N6 C35 H33D 94.9 . .
C36 C35 H33D 102.0 . .
H35A C35 H33D 23.7 . .
H35B C35 H33D 132.4 . .
H33C C35 H33D 123.4 . .
N5 C36 C35 103.9(6) . .
N5 C36 H36A 111.0 . .
C35 C36 H36A 111.0 . .
N5 C36 H36B 111.0 . .
C35 C36 H36B 111.0 . .
H36A C36 H36B 109.0 . .
N5 C36 H34C 103.2 . .
C35 C36 H34C 126.2 . .
H36A C36 H34C 101.1 . .
H36B C36 H34C 15.3 . .
N5 C36 H34D 89.6 . .
C35 C36 H34D 135.5 . .
H36A C36 H34D 27.6 . .
H36B C36 H34D 102.7 . .
H34C C36 H34D 89.8 . .
C37 N6 C34 112.2(7) . .
C37 N6 C35 111.1(8) . .
C34 N6 C35 106.3(6) . .
C37 N6 H33C 147.9 . .
C34 N6 H33C 99.2 . .
C35 N6 H33C 50.3 . .
N4 C37 N6 122.7(7) 3_565 .
N4 C37 H37A 108.6 3_565 .
N6 C37 H37A 106.2 . .
N4 C37 H37B 105.4 3_565 .
N6 C37 H37B 106.5 . .
H37A C37 H37B 106.5 . .
N4 C37 H32A 113.3 3_565 .
N6 C37 H32A 100.6 . .
H37A C37 H32A 5.8 . .
H37B C37 H32A 107.5 . .
N4 C37 H32C 115.3 3_565 .
N6 C37 H32C 82.7 . .
H37A C37 H32C 119.9 . .
H37B C37 H32C 24.5 . .
H32A C37 H32C 118.6 . .
N4' C32' C33' 105.0(11) 3_565 .
N4' C32' H37A 108.8 3_565 .
C33' C32' H37A 115.0 . .
N4' C32' H37B 99.4 3_565 .
C33' C32' H37B 129.7 . .
H37A C32' H37B 97.0 . .
N4' C32' H32A 113.9 3_565 .
C33' C32' H32A 110.4 . .
H37A C32' H32A 5.7 . .
H37B C32' H32A 98.2 . .
N4' C32' H32C 109.5 3_565 .
C33' C32' H32C 108.3 . .
H37A C32' H32C 110.0 . .
H37B C32' H32C 21.4 . .
H32A C32' H32C 109.5 . .
N5' C33' C32' 107.7(9) . .
N5' C33' H35A 117.9 . .
C32' C33' H35A 100.9 . .
N5' C33' H33C 111.4 . .
C32' C33' H33C 110.5 . .
H35A C33' H33C 107.8 . .
N5' C33' H33D 109.6 . .
C32' C33' H33D 109.1 . .
H35A C33' H33D 9.6 . .
H33C C33' H33D 108.5 . .
C33' N5' C36' 111.0(11) . .
C33' N5' C34' 114.6(9) . .
C36' N5' C34' 104.3(8) . .
C33' N5' Ni1 108.9(6) . .
C36' N5' Ni1 110.5(7) . .
C34' N5' Ni1 107.4(7) . .
N6' C34' N5' 101.3(9) . .
N6' C34' H34C 111.1 . .
N5' C34' H34C 112.8 . .
N6' C34' H34D 111.6 . .
N5' C34' H34D 110.1 . .
H34C C34' H34D 109.8 . .
N6' C35' C36' 103.4(8) . .
N6' C35' H33A 29.6 . .
C36' C35' H33A 108.0 . .
N6' C35' H33B 91.8 . .
C36' C35' H33B 104.6 . .
H33A C35' H33B 117.4 . .
N6' C35' H35C 110.6 . .
C36' C35' H35C 114.0 . .
H33A C35' H35C 129.1 . .
H33B C35' H35C 25.1 . .
N6' C35' H35D 109.9 . .
C36' C35' H35D 109.7 . .
H33A C35' H35D 81.2 . .
H33B C35' H35D 133.0 . .
H35C C35' H35D 109.0 . .
N5' C36' C35' 103.8(7) . .
N5' C36' H34A 106.0 . .
C35' C36' H34A 122.3 . .
N5' C36' H34B 91.3 . .
C35' C36' H34B 135.9 . .
H34A C36' H34B 91.4 . .
N5' C36' H36C 107.6 . .
C35' C36' H36C 108.3 . .
H34A C36' H36C 108.1 . .
H34B C36' H36C 28.3 . .
N5' C36' H36D 114.8 . .
C35' C36' H36D 112.9 . .
H34A C36' H36D 10.6 . .
H34B C36' H36D 96.8 . .
H36C C36' H36D 109.2 . .
C34' N6' C37' 113.3(11) . .
C34' N6' C35' 108.0(9) . .
C37' N6' C35' 108.8(12) . .
C34' N6' H33A 99.7 . .
C37' N6' H33A 146.9 . .
C35' N6' H33A 55.4 . .
N6' C37' H32B 87.3 . .
N6' C37' H32D 103.5 . .
H32B C37' H32D 116.5 . .
N6' C37' H37C 107.1 . .
H32B C37' H37C 110.9 . .
H32D C37' H37C 6.4 . .
N6' C37' H37D 104.6 . .
H32B C37' H37D 17.5 . .
H32D C37' H37D 113.1 . .
H37C C37' H37D 106.8 . .
C49 N7 C38 113.9(8) . .
C49 N7 Ni2 108.1(8) . .
C38 N7 Ni2 114.7(7) . .
C49 N7 H7A 107.8 . .
C38 N7 H7A 105.7 . .
Ni2 N7 H7A 106.2 . .
C49 N7 H10B 102.5 . .
C38 N7 H10B 108.6 . .
Ni2 N7 H10B 108.2 . .
H7A N7 H10B 5.3 . .
N8 C38 N7 118.9(10) . .
N8 C38 H38A 107.5 . .
N7 C38 H38A 109.3 . .
N8 C38 H38B 106.6 . .
N7 C38 H38B 106.9 . .
H38A C38 H38B 107.0 . .
N8 C38 H43C 77.3 . .
N7 C38 H43C 119.6 . .
H38A C38 H43C 120.5 . .
H38B C38 H43C 29.6 . .
N8 C38 H43D 83.2 . .
N7 C38 H43D 115.5 . .
H38A C38 H43D 26.0 . .
H38B C38 H43D 124.2 . .
H43C C38 H43D 124.4 . .
C38 N8 C39 113.3(10) . .
C38 N8 C41 112.0(9) . .
C39 N8 C41 106.0(8) . .
C38 N8 H42C 161.1 . .
C39 N8 H42C 80.1 . .
C41 N8 H42C 49.6 . .
C38 N8 H43C 32.7 . .
C39 N8 H43C 90.5 . .
C41 N8 H43C 143.9 . .
H42C N8 H43C 166.2 . .
N8 C39 N9 99.2(9) . .
N8 C39 H39A 112.0 . .
N9 C39 H39A 114.4 . .
N8 C39 H39B 110.9 . .
N9 C39 H39B 109.8 . .
H39A C39 H39B 110.1 . .
N8 C39 H40C 145.0 . .
N9 C39 H40C 92.9 . .
H39A C39 H40C 92.1 . .
H39B C39 H40C 34.4 . .
N8 C39 H40D 135.3 . .
N9 C39 H40D 100.0 . .
H39A C39 H40D 23.9 . .
H39B C39 H40D 99.7 . .
H40C C39 H40D 73.3 . .
N9 C40 C41 100.2(9) . .
N9 C40 H40A 108.4 . .
C41 C40 H40A 112.6 . .
N9 C40 H40B 114.2 . .
C41 C40 H40B 111.2 . .
H40A C40 H40B 109.9 . .
N9 C40 H39C 91.0 . .
C41 C40 H39C 137.3 . .
H40A C40 H39C 102.2 . .
H40B C40 H39C 30.0 . .
N9 C40 H39D 83.3 . .
C41 C40 H39D 150.7 . .
H40A C40 H39D 40.7 . .
H40B C40 H39D 93.1 . .
H39C C40 H39D 71.0 . .
N9 C40 H42D 94.6 . .
C41 C40 H42D 21.9 . .
H40A C40 H42D 95.0 . .
H40B C40 H42D 131.8 . .
H39C C40 H42D 159.2 . .
H39D C40 H42D 129.5 . .
N8 C41 C40 106.7(8) . .
N8 C41 H41A 108.9 . .
C40 C41 H41A 109.9 . .
N8 C41 H41B 111.2 . .
C40 C41 H41B 111.6 . .
H41A C41 H41B 108.6 . .
N8 C41 H42C 38.6 . .
C40 C41 H42C 94.2 . .
H41A C41 H42C 145.7 . .
H41B C41 H42C 83.2 . .
N8 C41 H42D 99.0 . .
C40 C41 H42D 62.5 . .
H41A C41 H42D 53.8 . .
H41B C41 H42D 149.3 . .
H42C C41 H42D 126.1 . .
C40 N9 C42 112.2(10) . .
C40 N9 C39 106.0(10) . .
C42 N9 C39 112.7(10) . .
C40 N9 Ni2 117.1(9) . .
C42 N9 Ni2 101.0(9) . .
C39 N9 Ni2 108.1(9) . .
N9 C42 C43 114.3(12) . .
N9 C42 H42A 112.3 . .
C43 C42 H42A 108.9 . .
N9 C42 H42B 107.3 . .
C43 C42 H42B 106.2 . .
H42A C42 H42B 107.5 . .
N10 C43 C42 104.8(10) . .
N10 C43 H43A 107.1 . .
C42 C43 H43A 108.5 . .
N10 C43 H43B 114.9 . .
C42 C43 H43B 112.4 . .
H43A C43 H43B 108.9 . .
N10 C43 H38C 98.0 . .
C42 C43 H38C 119.1 . .
H43A C43 H38C 117.3 . .
H43B C43 H38C 17.0 . .
N10 C43 H38D 103.6 . .
C42 C43 H38D 136.0 . .
H43A C43 H38D 30.0 . .
H43B C43 H38D 84.4 . .
H38C C43 H38D 89.0 . .
C43 N10 C44 117.1(8) . .
C43 N10 Ni2 106.4(8) . .
C44 N10 Ni2 111.0(7) . .
C43 N10 H10A 105.9 . .
C44 N10 H10A 107.3 . .
Ni2 N10 H10A 108.9 . .
C43 N10 H7'A 106.1 . .
C44 N10 H7'A 110.5 . .
Ni2 N10 H7'A 104.9 . .
H10A N10 H7'A 4.2 . .
N10 C44 N11 122.9(10) . .
N10 C44 H44A 105.0 . .
N11 C44 H44A 106.5 . .
N10 C44 H44B 109.3 . .
N11 C44 H44B 105.3 . .
H44A C44 H44B 106.9 . .
N10 C44 H49C 125.4 . .
N11 C44 H49C 88.6 . .
H44A C44 H49C 21.2 . .
H44B C44 H49C 101.7 . .
N10 C44 H49D 105.2 . .
N11 C44 H49D 91.1 . .
H44A C44 H49D 127.9 . .
H44B C44 H49D 22.0 . .
H49C C44 H49D 118.7 . .
C44 N11 C47 111.2(10) . .
C44 N11 C45 112.4(10) . .
C47 N11 C45 108.0(9) . .
C44 N11 H48D 158.5 . .
C47 N11 H48D 48.6 . .
C45 N11 H48D 84.5 . .
N11 C45 N12 98.9(9) . .
N11 C45 H45A 110.3 . .
N12 C45 H45A 108.1 . .
N11 C45 H45B 112.8 . .
N12 C45 H45B 116.0 . .
H45A C45 H45B 110.1 . .
N11 C45 H46C 131.5 . .
N12 C45 H46C 104.5 . .
H45A C45 H46C 101.9 . .
H45B C45 H46C 19.1 . .
N11 C45 H46D 142.3 . .
N12 C45 H46D 93.5 . .
H45A C45 H46D 32.2 . .
H45B C45 H46D 92.8 . .
H46C C45 H46D 78.1 . .
N12 C46 C47 103.6(9) . .
N12 C46 H46A 113.4 . .
C47 C46 H46A 111.0 . .
N12 C46 H46B 108.3 . .
C47 C46 H46B 111.0 . .
H46A C46 H46B 109.5 . .
N12 C46 H45C 82.6 . .
C47 C46 H45C 143.9 . .
H46A C46 H45C 98.3 . .
H46B C46 H45C 36.2 . .
N12 C46 H45D 92.0 . .
C47 C46 H45D 136.3 . .
H46A C46 H45D 27.9 . .
H46B C46 H45D 102.0 . .
H45C C46 H45D 77.8 . .
N12 C46 H48C 98.6 . .
C47 C46 H48C 22.4 . .
H46A C46 H48C 131.5 . .
H46B C46 H48C 92.5 . .
H45C C46 H48C 122.1 . .
H45D C46 H48C 158.4 . .
N11 C47 C46 103.6(9) . .
N11 C47 H47A 109.7 . .
C46 C47 H47A 112.0 . .
N11 C47 H47B 110.9 . .
C46 C47 H47B 111.5 . .
H47A C47 H47B 109.0 . .
N11 C47 H48C 98.3 . .
C46 C47 H48C 70.9 . .
H47A C47 H48C 149.5 . .
H47B C47 H48C 47.4 . .
N11 C47 H48D 30.5 . .
C46 C47 H48D 97.0 . .
H47A C47 H48D 85.5 . .
H47B C47 H48D 138.7 . .
H48C C47 H48D 124.8 . .
C48 N12 C46 111.8(11) . .
C48 N12 C45 112.2(10) . .
C46 N12 C45 103.2(9) . .
C48 N12 Ni2 104.6(9) . .
C46 N12 Ni2 116.9(9) . .
C45 N12 Ni2 108.4(9) . .
N12 C48 C49 112.4(13) . .
N12 C48 H48A 108.5 . .
C49 C48 H48A 110.2 . .
N12 C48 H48B 110.4 . .
C49 C48 H48B 107.8 . .
H48A C48 H48B 107.5 . .
N12 C48 H47D 121.3 . .
C49 C48 H47D 90.8 . .
H48A C48 H47D 19.7 . .
H48B C48 H47D 112.2 . .
N7 C49 C48 105.8(11) . .
N7 C49 H49A 111.4 . .
C48 C49 H49A 112.2 . .
N7 C49 H49B 109.4 . .
C48 C49 H49B 109.3 . .
H49A C49 H49B 108.7 . .
N7 C49 H44C 96.7 . .
C48 C49 H44C 130.0 . .
H49A C49 H44C 19.2 . .
H49B C49 H44C 103.9 . .
N7 C49 H44D 101.8 . .
C48 C49 H44D 126.9 . .
H49A C49 H44D 98.2 . .
H49B C49 H44D 17.5 . .
H44C C49 H44D 89.6 . .
N8' C38' H43A 83.3 . .
N8' C38' H43B 90.1 . .
H43A C38' H43B 119.8 . .
N8' C38' H38C 107.3 . .
H43A C38' H38C 133.8 . .
H43B C38' H38C 22.0 . .
N8' C38' H38D 106.3 . .
H43A C38' H38D 30.1 . .
H43B C38' H38D 99.9 . .
H38C C38' H38D 107.0 . .
C38' N8' C39' 113.7(11) . .
C38' N8' C41' 111.6(10) . .
C39' N8' C41' 109.0(9) . .
C38' N8' H42A 170.1 . .
C39' N8' H42A 74.8 . .
C41' N8' H42A 59.4 . .
C38' N8' H42B 94.7 . .
C39' N8' H42B 105.0 . .
C41' N8' H42B 22.4 . .
H42A N8' H42B 77.6 . .
N9' C39' N8' 98.2(10) . .
N9' C39' H40A 87.7 . .
N8' C39' H40A 147.8 . .
N9' C39' H40B 94.5 . .
N8' C39' H40B 141.0 . .
H40A C39' H40B 69.1 . .
N9' C39' H42A 95.6 . .
N8' C39' H42A 30.8 . .
H40A C39' H42A 176.6 . .
H40B C39' H42A 111.4 . .
N9' C39' H39C 113.2 . .
N8' C39' H39C 112.4 . .
H40A C39' H39C 93.8 . .
H40B C39' H39C 30.0 . .
H42A C39' H39C 85.7 . .
N9' C39' H39D 110.6 . .
N8' C39' H39D 111.5 . .
H40A C39' H39D 38.4 . .
H40B C39' H39D 97.9 . .
H42A C39' H39D 138.8 . .
H39C C39' H39D 110.4 . .
N9' C40' C41' 102.1(10) . .
N9' C40' H39A 92.9 . .
C41' C40' H39A 138.3 . .
N9' C40' H39B 85.4 . .
C41' C40' H39B 142.6 . .
H39A C40' H39B 76.5 . .
N9' C40' H42B 91.4 . .
C41' C40' H42B 22.2 . .
H39A C40' H42B 160.1 . .
H39B C40' H42B 123.3 . .
N9' C40' H40C 108.2 . .
C41' C40' H40C 110.6 . .
H39A C40' H40C 100.8 . .
H39B C40' H40C 34.4 . .
H42B C40' H40C 96.3 . .
N9' C40' H40D 113.4 . .
C41' C40' H40D 112.5 . .
H39A C40' H40D 27.9 . .
H39B C40' H40D 97.1 . .
H42B C40' H40D 134.7 . .
H40C C40' H40D 109.7 . .
N8' C41' C40' 103.4(9) . .
N8' C41' H42A 32.0 . .
C40' C41' H42A 92.8 . .
N8' C41' H42B 81.9 . .
C40' C41' H42B 71.0 . .
H42A C41' H42B 106.9 . .
N8' C41' H41C 109.8 . .
C40' C41' H41C 112.3 . .
H42A C41' H41C 140.6 . .
H42B C41' H41C 58.2 . .
N8' C41' H41D 111.6 . .
C40' C41' H41D 110.7 . .
H42A C41' H41D 88.2 . .
H42B C41' H41D 164.9 . .
H41C C41' H41D 109.0 . .
C39' N9' C42' 116.1(11) . .
C39' N9' C40' 105.4(10) . .
C42' N9' C40' 110.7(12) . .
C39' N9' Ni2 110.9(11) . .
C42' N9' Ni2 100.7(11) . .
C40' N9' Ni2 113.2(11) . .
N9' C42' C43' 115.9(16) . .
N9' C42' H41A 126.6 . .
C43' C42' H41A 86.6 . .
N9' C42' H42C 111.8 . .
C43' C42' H42C 109.5 . .
H41A C42' H42C 103.3 . .
N9' C42' H42D 105.0 . .
C43' C42' H42D 107.3 . .
H41A C42' H42D 24.1 . .
H42C C42' H42D 106.7 . .
C42' C43' H38A 130.6 . .
C42' C43' H38B 133.0 . .
H38A C43' H38B 84.2 . .
C42' C43' H43C 111.3 . .
H38A C43' H43C 97.7 . .
H38B C43' H43C 22.4 . .
C42' C43' H43D 108.5 . .
H38A C43' H43D 22.2 . .
H38B C43' H43D 101.4 . .
H43C C43' H43D 109.1 . .
N11' C44' H49A 84.1 . .
N11' C44' H49B 90.5 . .
H49A C44' H49B 121.8 . .
N11' C44' H44C 106.4 . .
H49A C44' H44C 22.3 . .
H49B C44' H44C 122.3 . .
N11' C44' H44D 110.1 . .
H49A C44' H44D 114.5 . .
H49B C44' H44D 21.1 . .
H44C C44' H44D 107.4 . .
C47' N11' C44' 115.7(10) . .
C47' N11' C45' 108.8(9) . .
C44' N11' C45' 113.4(11) . .
C47' N11' H48A 15.3 . .
C44' N11' H48A 102.9 . .
C45' N11' H48A 109.2 . .
C47' N11' H48B 65.3 . .
C44' N11' H48B 166.1 . .
C45' N11' H48B 77.8 . .
H48A N11' H48B 79.9 . .
N12' C45' N11' 98.0(10) . .
N12' C45' H46A 97.7 . .
N11' C45' H46A 132.3 . .
N12' C45' H46B 92.9 . .
N11' C45' H46B 150.0 . .
H46A C45' H46B 73.1 . .
N12' C45' H48B 100.0 . .
N11' C45' H48B 31.2 . .
H46A C45' H48B 101.5 . .
H46B C45' H48B 166.6 . .
N12' C45' H45C 112.2 . .
N11' C45' H45C 113.3 . .
H46A C45' H45C 101.7 . .
H46B C45' H45C 37.1 . .
H48B C45' H45C 136.8 . .
N12' C45' H45D 110.5 . .
N11' C45' H45D 112.1 . .
H46A C45' H45D 21.2 . .
H46B C45' H45D 89.7 . .
H48B C45' H45D 82.6 . .
H45C C45' H45D 110.2 . .
N12' C46' C47' 101.0(9) . .
N12' C46' H45A 85.3 . .
C47' C46' H45A 140.3 . .
N12' C46' H45B 98.6 . .
C47' C46' H45B 133.3 . .
H45A C46' H45B 83.0 . .
N12' C46' H48A 95.8 . .
C47' C46' H48A 14.6 . .
H45A C46' H48A 126.9 . .
H45B C46' H48A 147.9 . .
N12' C46' H46C 115.7 . .
C47' C46' H46C 113.2 . .
H45A C46' H46C 98.2 . .
H45B C46' H46C 22.1 . .
H48A C46' H46C 127.3 . .
N12' C46' H46D 107.4 . .
C47' C46' H46D 109.4 . .
H45A C46' H46D 33.7 . .
H45B C46' H46D 104.3 . .
H48A C46' H46D 98.5 . .
H46C C46' H46D 109.6 . .
N11' C47' C46' 104.7(9) . .
N11' C47' H48A 85.9 . .
C46' C47' H48A 79.8 . .
N11' C47' H48B 33.6 . .
C46' C47' H48B 97.8 . .
H48A C47' H48B 117.4 . .
N11' C47' H47C 113.6 . .
C46' C47' H47C 110.0 . .
H48A C47' H47C 153.7 . .
H48B C47' H47C 86.2 . .
N11' C47' H47D 106.4 . .
C46' C47' H47D 113.3 . .
H48A C47' H47D 46.2 . .
H48B C47' H47D 136.6 . .
H47C C47' H47D 108.9 . .
C48' N12' C45' 114.5(10) . .
C48' N12' C46' 113.0(11) . .
C45' N12' C46' 106.2(9) . .
C48' N12' Ni2 101.5(10) . .
C45' N12' Ni2 106.9(9) . .
C46' N12' Ni2 114.8(10) . .
N12' C48' C49' 117.1(17) . .
N12' C48' H47B 128.9 . .
C49' C48' H47B 90.5 . .
N12' C48' H48C 108.1 . .
C49' C48' H48C 109.4 . .
H47B C48' H48C 22.2 . .
N12' C48' H48D 107.5 . .
C49' C48' H48D 107.6 . .
H47B C48' H48D 102.9 . .
H48C C48' H48D 106.6 . .
C48' C49' H44A 122.7 . .
C48' C49' H44B 129.3 . .
H44A C49' H44B 91.4 . .
C48' C49' H49C 114.0 . .
H44A C49' H49C 15.9 . .
H44B C49' H49C 88.5 . .
C48' C49' H49D 108.1 . .
H44A C49' H49D 114.7 . .
H44B C49' H49D 24.0 . .
H49C C49' H49D 109.4 . .
C2 C1 C6 117.2(6) . .
C2 C1 C7 121.1(6) . .
C6 C1 C7 121.8(5) . .
C1 C2 C3 122.0(6) . .
C1 C2 H2 119.0 . .
C3 C2 H2 119.0 . .
C4 C3 C2 120.2(6) . .
C4 C3 C16 120.4(6) . .
C2 C3 C16 119.1(6) . .
C3 C4 C5 120.1(6) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 C6 118.5(6) . .
C4 C5 C24 121.2(6) . .
C6 C5 C24 120.3(6) . .
C5 C6 C1 122.0(6) . .
C5 C6 H6 119.0 . .
C1 C6 H6 119.0 . .
O1 C7 N1 122.6(6) . .
O1 C7 C1 118.3(6) . .
N1 C7 C1 119.1(6) . .
C13 C8 C9 119.6(6) . .
C13 C8 N1 120.1(6) . .
C9 C8 N1 120.3(6) . .
C10 C9 C8 119.6(6) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 120.5(6) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 119.2(6) . .
C12 C11 C14 123.6(7) . .
C10 C11 C14 117.2(7) . .
C11 C12 C13 119.2(7) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
C8 C13 C12 121.9(6) . .
C8 C13 H13 119.0 . .
C12 C13 H13 119.0 . .
O2 C14 O3 126.2(7) . .
O2 C14 C11 117.3(7) . .
O3 C14 C11 116.5(7) . .
O4 C16 N2 126.2(7) . .
O4 C16 C3 120.6(7) . .
N2 C16 C3 113.2(6) . .
C22 C17 C18 119.2(7) . .
C22 C17 N2 117.5(7) . .
C18 C17 N2 123.1(7) . .
C19 C18 C17 120.5(8) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C18 C19 C20 121.2(8) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C19 C20 C21 118.9(7) . .
C19 C20 C23 121.2(7) . .
C21 C20 C23 119.9(7) . .
C22 C21 C20 120.3(7) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C17 C22 C21 119.7(7) . .
C17 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
O5 C23 O6 121.5(7) . .
O5 C23 C20 119.3(8) . .
O6 C23 C20 119.2(8) . .
O7 C24 N3 122.3(6) . .
O7 C24 C5 123.4(6) . .
N3 C24 C5 114.1(6) . .
C26 C25 C30 120.8(6) . .
C26 C25 N3 122.4(6) . .
C30 C25 N3 116.8(6) . .
C25 C26 C27 118.7(6) . .
C25 C26 H26 120.6 . .
C27 C26 H26 120.6 . .
C28 C27 C26 121.1(6) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C27 C28 C29 119.6(6) . .
C27 C28 C31 121.4(6) . .
C29 C28 C31 118.9(6) . .
C30 C29 C28 120.3(6) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C29 C30 C25 119.4(6) . .
C29 C30 H30 120.3 . .
C25 C30 H30 120.3 . .
O9 C31 O8 126.7(7) . .
O9 C31 C28 118.8(7) . .
O8 C31 C28 114.5(7) . .
C7 N1 C8 125.1(5) . .
C7 N1 H1 117.5 . .
C8 N1 H1 117.5 . .
C16 N2 C17 125.1(6) . .
C16 N2 H2A 117.5 . .
C17 N2 H2A 117.5 . .
C24 N3 C25 127.0(5) . .
C24 N3 H3 116.5 . .
C25 N3 H3 116.5 . .
N7 Ni2 N10 179.3(2) . .
N7 Ni2 O5 93.2(2) . .
N10 Ni2 O5 87.2(2) . .
N7 Ni2 N9 93.2(4) . .
N10 Ni2 N9 87.5(4) . .
O5 Ni2 N9 88.3(3) . .
N7 Ni2 N12 85.0(4) . .
N10 Ni2 N12 94.3(4) . .
O5 Ni2 N12 92.0(3) . .
N9 Ni2 N12 178.2(5) . .
N7 Ni2 N12' 94.0(4) . .
N10 Ni2 N12' 85.4(4) . .
O5 Ni2 N12' 89.9(3) . .
N9 Ni2 N12' 172.7(5) . .
N12 Ni2 N12' 9.1(5) . .
N7 Ni2 O8 87.5(2) . 4_456
N10 Ni2 O8 92.1(2) . 4_456
O5 Ni2 O8 179.06(18) . 4_456
N9 Ni2 O8 91.0(3) . 4_456
N12 Ni2 O8 88.6(3) . 4_456
N12' Ni2 O8 90.6(3) . 4_456
N7 Ni2 N9' 88.0(4) . .
N10 Ni2 N9' 92.6(4) . .
O5 Ni2 N9' 89.7(4) . .
N9 Ni2 N9' 5.3(6) . .
N12 Ni2 N9' 172.9(5) . .
N12' Ni2 N9' 178.0(6) . .
O8 Ni2 N9' 89.7(4) 4_456 .
N4' Ni1 N4 180.0(3) 3_565 .
N4' Ni1 N4 0.002(1) 3_565 3_565
N4 Ni1 N4 179.998(1) . 3_565
N4' Ni1 O2 88.40(19) 3_565 3_565
N4 Ni1 O2 91.60(19) . 3_565
N4 Ni1 O2 88.40(19) 3_565 3_565
N4' Ni1 O2 91.60(19) 3_565 .
N4 Ni1 O2 88.40(19) . .
N4 Ni1 O2 91.59(19) 3_565 .
O2 Ni1 O2 180.0 3_565 .
N4' Ni1 N5' 98.8(3) 3_565 3_565
N4 Ni1 N5' 81.2(3) . 3_565
N4 Ni1 N5' 98.8(3) 3_565 3_565
O2 Ni1 N5' 89.8(3) 3_565 3_565
O2 Ni1 N5' 90.2(3) . 3_565
N4' Ni1 N5' 81.2(3) 3_565 .
N4 Ni1 N5' 98.8(3) . .
N4 Ni1 N5' 81.2(3) 3_565 .
O2 Ni1 N5' 90.2(3) 3_565 .
O2 Ni1 N5' 89.8(3) . .
N5' Ni1 N5' 179.998(1) 3_565 .
N4' Ni1 N5 83.0(2) 3_565 3_565
N4 Ni1 N5 97.0(2) . 3_565
N4 Ni1 N5 83.0(2) 3_565 3_565
O2 Ni1 N5 90.6(2) 3_565 3_565
O2 Ni1 N5 89.4(2) . 3_565
N5' Ni1 N5 15.8(3) 3_565 3_565
N5' Ni1 N5 164.2(3) . 3_565
N4' Ni1 N5 97.0(2) 3_565 .
N4 Ni1 N5 83.0(2) . .
N4 Ni1 N5 97.0(2) 3_565 .
O2 Ni1 N5 89.4(2) 3_565 .
O2 Ni1 N5 90.6(2) . .
N5' Ni1 N5 164.2(3) 3_565 .
N5' Ni1 N5 15.8(3) . .
N5 Ni1 N5 180.0(2) 3_565 .
C14 O2 Ni1 136.2(5) . .
C23 O5 Ni2 136.1(5) . .
C31 O8 Ni2 135.5(4) . 4_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N4 C32 1.446(7) .
N4 C37 1.456(7) 3_565
N4 Ni1 2.035(5) .
N4 H4A 0.9000 .
N4 H4'A 1.0426 .
C32 C33 1.534(9) .
C32 H32B 0.9599 .
C32 H32D 0.9601 .
C32 H37C 0.9195 .
C32 H37D 1.1132 .
C33 N5 1.443(8) .
C33 H33A 0.9600 .
C33 H33B 0.9601 .
N5 C36 1.476(8) .
N5 C34 1.485(8) .
N5 Ni1 2.132(6) .
C34 N6 1.483(8) .
C34 H34A 0.9600 .
C34 H34B 0.9601 .
C34 H36C 1.1632 .
C34 H36D 1.0608 .
C35 N6 1.482(9) .
C35 C36 1.551(9) .
C35 H35A 0.9599 .
C35 H35B 0.9598 .
C35 H33C 1.1512 .
C35 H33D 0.5930 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 H34C 0.9928 .
C36 H34D 1.2197 .
N6 C37 1.468(8) .
N6 H33C 0.7927 .
C37 N4 1.456(7) 3_565
C37 H37A 0.9601 .
C37 H37B 0.9600 .
C37 H32A 0.9578 .
C37 H32C 0.8647 .
C32' N4' 1.447(10) 3_565
C32' C33' 1.552(11) .
C32' H37A 0.9685 .
C32' H37B 1.0835 .
C32' H32A 0.9602 .
C32' H32C 0.9599 .
C33' N5' 1.460(10) .
C33' H33C 0.9600 .
C33' H33D 0.9602 .
N5' C36' 1.466(10) .
N5' C34' 1.483(10) .
N5' Ni1 2.120(9) .
C34' N6' 1.463(10) .
C34' H34C 0.9600 .
C34' H34D 0.9600 .
C35' N6' 1.488(10) .
C35' C36' 1.554(10) .
C35' H33A 1.2299 .
C35' H33B 0.5422 .
C35' H35C 0.9600 .
C35' H35D 0.9599 .
C36' H34A 1.0039 .
C36' H34B 1.1808 .
C36' H36C 0.9600 .
C36' H36D 0.9601 .
N6' C37' 1.478(11) .
N6' H33A 0.7368 .
C37' H32B 0.8136 .
C37' H32D 1.0178 .
C37' H37C 0.9601 .
C37' H37D 0.9598 .
N7 C49 1.464(9) .
N7 C38 1.467(9) .
N7 Ni2 2.032(5) .
N7 H7A 0.8999 .
N7 H10B 0.9297 .
C38 N8 1.457(9) .
C38 H38A 0.9599 .
C38 H38B 0.9598 .
C38 H43C 0.8386 .
C38 H43D 0.9287 .
N8 C39 1.474(9) .
N8 C41 1.481(10) .
N8 H42C 0.9253 .
C39 N9 1.485(10) .
C39 H39A 0.9600 .
C39 H39B 0.9601 .
C39 H40D 1.2950 .
C40 N9 1.465(10) .
C40 C41 1.538(10) .
C40 H40A 0.9599 .
C40 H40B 0.9599 .
C41 H41A 0.9600 .
C41 H41B 0.9599 .
C41 H42C 1.1295 .
C41 H42D 0.5763 .
N9 C42 1.468(10) .
N9 Ni2 2.099(16) .
C42 C43 1.555(10) .
C42 H42A 0.9599 .
C42 H42B 0.9601 .
C43 N10 1.451(9) .
C43 H43A 0.9599 .
C43 H43B 0.9600 .
C43 H38C 1.1709 .
C43 H38D 1.0258 .
N10 C44 1.456(9) .
N10 Ni2 2.040(5) .
N10 H10A 0.9000 .
N10 H7'A 0.9887 .
C44 N11 1.459(9) .
C44 H44A 0.9598 .
C44 H44B 0.9601 .
C44 H49C 0.7524 .
C44 H49D 1.0601 .
N11 C47 1.472(10) .
N11 C45 1.478(9) .
N11 H48D 0.7606 .
C45 N12 1.499(10) .
C45 H45A 0.9599 .
C45 H45B 0.9601 .
C45 H46C 1.1992 .
C45 H46D 1.2886 .
C46 N12 1.468(10) .
C46 C47 1.540(10) .
C46 H46A 0.9599 .
C46 H46B 0.9600 .
C46 H45D 1.1407 .
C47 H47A 0.9599 .
C47 H47B 0.9600 .
C47 H48C 0.5891 .
C47 H48D 1.1248 .
N12 C48 1.460(10) .
N12 Ni2 2.111(15) .
C48 C49 1.538(10) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C49 H49A 0.9598 .
C49 H49B 0.9601 .
C49 H44C 1.0896 .
C49 H44D 1.1057 .
C38' N8' 1.466(9) .
C38' H43A 1.0221 .
C38' H43B 0.7780 .
C38' H38C 0.9598 .
C38' H38D 0.9599 .
N8' C39' 1.477(10) .
N8' C41' 1.482(10) .
N8' H42A 0.7853 .
C39' N9' 1.461(10) .
C39' H39C 0.9600 .
C39' H39D 0.9599 .
C40' N9' 1.495(11) .
C40' C41' 1.536(10) .
C40' H39A 1.2014 .
C40' H40C 0.9601 .
C40' H40D 0.9600 .
C41' H42A 1.2758 .
C41' H42B 0.5818 .
C41' H41C 0.9600 .
C41' H41D 0.9600 .
N9' C42' 1.465(10) .
N9' Ni2 2.141(19) .
C42' C43' 1.562(11) .
C42' H42C 0.9600 .
C42' H42D 0.9601 .
C43' H38A 1.1113 .
C43' H38B 1.1892 .
C43' H43C 0.9600 .
C43' H43D 0.9600 .
C44' N11' 1.457(9) .
C44' H49A 0.8998 .
C44' H49B 0.8853 .
C44' H44C 0.9599 .
C44' H44D 0.9600 .
N11' C47' 1.445(10) .
N11' C45' 1.480(10) .
N11' H48B 0.8105 .
C45' N12' 1.457(10) .
C45' H45C 0.9601 .
C45' H45D 0.9600 .
C46' N12' 1.480(10) .
C46' C47' 1.545(10) .
C46' H45A 1.2520 .
C46' H45B 1.1190 .
C46' H46C 0.9600 .
C46' H46D 0.9598 .
C47' H48A 0.3899 .
C47' H47C 0.9599 .
C47' H47D 0.9601 .
N12' C48' 1.457(10) .
N12' Ni2 2.120(15) .
C48' C49' 1.541(11) .
C48' H48C 0.9598 .
C48' H48D 0.9600 .
C49' H44A 1.1909 .
C49' H44B 0.9520 .
C49' H49C 0.9599 .
C49' H49D 0.9600 .
C1 C2 1.369(7) .
C1 C6 1.407(8) .
C1 C7 1.477(8) .
C2 C3 1.392(8) .
C2 H2 0.9500 .
C3 C4 1.377(8) .
C3 C16 1.537(9) .
C4 C5 1.391(8) .
C4 H4 0.9500 .
C5 C6 1.398(8) .
C5 C24 1.479(8) .
C6 H6 0.9500 .
C7 O1 1.255(7) .
C7 N1 1.346(8) .
C8 C13 1.358(8) .
C8 C9 1.391(9) .
C8 N1 1.421(7) .
C9 C10 1.368(8) .
C9 H9 0.9500 .
C10 C11 1.412(8) .
C10 H10 0.9500 .
C11 C12 1.375(8) .
C11 C14 1.533(9) .
C12 C13 1.381(8) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 O2 1.252(8) .
C14 O3 1.284(8) .
C16 O4 1.203(8) .
C16 N2 1.374(8) .
C17 C22 1.387(9) .
C17 C18 1.404(9) .
C17 N2 1.425(8) .
C18 C19 1.353(9) .
C18 H18 0.9500 .
C19 C20 1.385(9) .
C19 H19 0.9500 .
C20 C21 1.396(9) .
C20 C23 1.475(10) .
C21 C22 1.391(8) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 O5 1.269(8) .
C23 O6 1.310(9) .
C24 O7 1.248(7) .
C24 N3 1.355(7) .
C25 C26 1.379(8) .
C25 C30 1.399(8) .
C25 N3 1.430(7) .
C26 C27 1.409(8) .
C26 H26 0.9500 .
C27 C28 1.368(8) .
C27 H27 0.9500 .
C28 C29 1.396(8) .
C28 C31 1.502(8) .
C29 C30 1.387(8) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 O9 1.235(8) .
C31 O8 1.282(8) .
N1 H1 0.8800 .
N2 H2A 0.8800 .
N3 H3 0.8800 .
Ni2 O5 2.100(5) .
Ni2 O8 2.124(4) 4_456
Ni1 N4' 2.035(5) 3_565
Ni1 N4 2.035(5) 3_565
Ni1 O2 2.099(4) 3_565
Ni1 O2 2.099(4) .
Ni1 N5' 2.120(9) 3_565
Ni1 N5 2.132(6) 3_565
O8 Ni2 2.124(4) 4_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.091 0.734 0.250 684 260 ' '
2 0.093 0.763 0.750 684 255 ' '
