#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:56:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180456 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/25/7212501.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_7212501
loop_
_publ_author_name
'Li, Gao'
'Xi, Xiaobing'
'Xuan, Weimin'
'Dong, Taiwei'
'Cui, Yong'
_publ_section_title
;
 Homochiral helical coordination polymers of metallosalen complexes with
 tunable pitches
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2424
_journal_paper_doi               10.1039/c001121e
_journal_volume                  12
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_sum            'C76 H88 N8 Ni2 O6'
_chemical_formula_weight         1326.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 100.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.564(2)
_cell_length_b                   18.821(4)
_cell_length_c                   17.117(3)
_cell_measurement_reflns_used    28652
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.25
_cell_volume                     3660.9(12)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28652
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.036(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12013
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0719P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                8231
_reflns_number_total             12013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001121e.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3661.0(13)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7212501
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.68329(7) 0.68513(3) 1.13424(4) 0.0340(2) Uani 1 1 d .
Ni2 Ni 0.17659(7) 0.40267(3) 0.63752(4) 0.0336(2) Uani 1 1 d .
C1 C 0.1586(9) 0.9243(6) 0.9476(6) 0.084(3) Uani 1 1 d .
H1A H 0.2177 0.9483 0.9818 0.101 Uiso 1 1 calc R
C2 C 0.1609(8) 0.8525(6) 0.9469(5) 0.066(2) Uani 1 1 d .
C3 C 0.0677(11) 0.8241(7) 0.8952(6) 0.093(3) Uani 1 1 d .
H3A H 0.0655 0.7747 0.8933 0.112 Uiso 1 1 calc R
C4 C -0.0120(14) 0.8536(11) 0.8517(9) 0.133(6) Uani 1 1 d .
H4A H -0.0713 0.8268 0.8210 0.160 Uiso 1 1 calc R
C5 C -0.0153(14) 0.9213(15) 0.8477(9) 0.177(11) Uani 1 1 d .
H5A H -0.0741 0.9433 0.8113 0.212 Uiso 1 1 calc R
C6 C 0.2532(7) 0.8102(5) 0.9955(4) 0.057(2) Uani 1 1 d .
C7 C 0.3637(7) 0.8326(5) 1.0148(4) 0.056(2) Uani 1 1 d .
H7A H 0.3821 0.8776 0.9984 0.067 Uiso 1 1 calc R
C8 C 0.4549(7) 0.7911(4) 1.0593(4) 0.0434(18) Uani 1 1 d .
C9 C 0.4294(7) 0.7207(4) 1.0837(4) 0.049(2) Uani 1 1 d .
C10 C 0.3116(7) 0.6977(5) 1.0663(4) 0.052(2) Uani 1 1 d .
C11 C 0.2293(7) 0.7423(6) 1.0226(4) 0.067(2) Uani 1 1 d .
H11A H 0.1521 0.7262 1.0102 0.081 Uiso 1 1 calc R
C12 C 0.5705(8) 0.8236(4) 1.0780(4) 0.052(2) Uani 1 1 d .
H12A H 0.5754 0.8712 1.0645 0.062 Uiso 1 1 calc R
C13 C 0.2762(8) 0.6258(5) 1.0941(5) 0.063(2) Uani 1 1 d .
C14 C 0.3065(10) 0.6219(7) 1.1840(5) 0.110(4) Uani 1 1 d .
H14A H 0.2637 0.6578 1.2065 0.164 Uiso 1 1 calc R
H14B H 0.3895 0.6294 1.2012 0.164 Uiso 1 1 calc R
H14C H 0.2856 0.5759 1.2013 0.164 Uiso 1 1 calc R
C15 C 0.3416(10) 0.5672(6) 1.0586(6) 0.092(3) Uani 1 1 d .
H15A H 0.4249 0.5744 1.0742 0.137 Uiso 1 1 calc R
H15B H 0.3203 0.5685 1.0017 0.137 Uiso 1 1 calc R
H15C H 0.3208 0.5219 1.0777 0.137 Uiso 1 1 calc R
C16 C 0.1462(8) 0.6101(6) 1.0702(5) 0.089(3) Uani 1 1 d .
H16A H 0.1019 0.6454 1.0924 0.133 Uiso 1 1 calc R
H16B H 0.1298 0.5640 1.0897 0.133 Uiso 1 1 calc R
H16C H 0.1243 0.6108 1.0133 0.133 Uiso 1 1 calc R
C17 C 0.7761(6) 0.8356(3) 1.1313(4) 0.0464(15) Uani 1 1 d .
H17A H 0.7820 0.8517 1.1864 0.056 Uiso 1 1 calc R
C18 C 0.7864(8) 0.9022(5) 1.0805(5) 0.066(2) Uani 1 1 d .
H18A H 0.7768 0.8891 1.0249 0.079 Uiso 1 1 calc R
H18B H 0.7251 0.9359 1.0863 0.079 Uiso 1 1 calc R
C19 C 0.9064(7) 0.9360(4) 1.1077(5) 0.067(2) Uani 1 1 d .
H19A H 0.9139 0.9765 1.0740 0.081 Uiso 1 1 calc R
H19B H 0.9116 0.9533 1.1616 0.081 Uiso 1 1 calc R
C20 C 1.0064(7) 0.8858(4) 1.1054(4) 0.066(2) Uani 1 1 d .
H20A H 1.0804 0.9101 1.1235 0.079 Uiso 1 1 calc R
H20B H 1.0045 0.8704 1.0511 0.079 Uiso 1 1 calc R
C21 C 0.9983(7) 0.8202(4) 1.1588(4) 0.054(2) Uani 1 1 d .
H21A H 1.0616 0.7873 1.1551 0.065 Uiso 1 1 calc R
H21B H 1.0053 0.8348 1.2138 0.065 Uiso 1 1 calc R
C22 C 0.8791(5) 0.7846(3) 1.1300(3) 0.0436(14) Uani 1 1 d .
H22A H 0.8764 0.7713 1.0744 0.052 Uiso 1 1 calc R
C23 C 0.9326(7) 0.6907(4) 1.2258(3) 0.0441(17) Uani 1 1 d .
H23A H 1.0040 0.7143 1.2405 0.053 Uiso 1 1 calc R
C24 C 0.9185(7) 0.6247(4) 1.2654(4) 0.0441(18) Uani 1 1 d .
C25 C 0.8101(8) 0.5861(4) 1.2559(4) 0.0459(19) Uani 1 1 d .
C26 C 0.8129(8) 0.5185(4) 1.2937(4) 0.0488(19) Uani 1 1 d .
C27 C 0.9157(7) 0.4980(4) 1.3438(4) 0.0479(18) Uani 1 1 d .
H27A H 0.9157 0.4549 1.3705 0.058 Uiso 1 1 calc R
C28 C 1.0178(8) 0.5375(5) 1.3566(4) 0.054(2) Uani 1 1 d .
C29 C 1.0188(8) 0.5990(5) 1.3155(4) 0.062(2) Uani 1 1 d .
H29A H 1.0884 0.6248 1.3209 0.074 Uiso 1 1 calc R
C30 C 0.7056(7) 0.4699(4) 1.2797(4) 0.0500(18) Uani 1 1 d .
C31 C 0.6098(9) 0.4991(5) 1.3203(6) 0.090(3) Uani 1 1 d .
H31A H 0.6410 0.5065 1.3757 0.135 Uiso 1 1 calc R
H31B H 0.5460 0.4657 1.3149 0.135 Uiso 1 1 calc R
H31C H 0.5818 0.5433 1.2961 0.135 Uiso 1 1 calc R
C32 C 0.6623(10) 0.4572(7) 1.1921(5) 0.108(4) Uani 1 1 d .
H32A H 0.6410 0.5017 1.1660 0.162 Uiso 1 1 calc R
H32B H 0.5948 0.4266 1.1850 0.162 Uiso 1 1 calc R
H32C H 0.7235 0.4353 1.1696 0.162 Uiso 1 1 calc R
C33 C 0.7321(9) 0.3954(5) 1.3128(7) 0.111(4) Uani 1 1 d .
H33A H 0.7612 0.3981 1.3691 0.167 Uiso 1 1 calc R
H33B H 0.7905 0.3737 1.2874 0.167 Uiso 1 1 calc R
H33C H 0.6615 0.3674 1.3030 0.167 Uiso 1 1 calc R
C34 C 1.1247(7) 0.5107(4) 1.4099(4) 0.050(2) Uani 1 1 d .
C35 C 1.1150(7) 0.4768(4) 1.4806(4) 0.051(2) Uani 1 1 d .
H35A H 1.0404 0.4717 1.4929 0.062 Uiso 1 1 calc R
C36 C 1.3142(7) 0.4597(6) 1.5134(5) 0.072(3) Uani 1 1 d .
H36A H 1.3792 0.4412 1.5476 0.087 Uiso 1 1 calc R
C37 C 1.3314(9) 0.4946(6) 1.4465(5) 0.093(4) Uani 1 1 d .
H37A H 1.4072 0.5041 1.4384 0.111 Uiso 1 1 calc R
C38 C 1.2389(8) 0.5146(6) 1.3933(5) 0.075(3) Uani 1 1 d .
H38A H 1.2498 0.5315 1.3441 0.090 Uiso 1 1 calc R
C39 C 0.6154(7) 0.6157(4) 0.9733(4) 0.0471(18) Uani 1 1 d .
H39A H 0.5404 0.6246 0.9833 0.056 Uiso 1 1 calc R
C40 C 0.6241(8) 0.5812(5) 0.9032(5) 0.064(2) Uani 1 1 d .
C41 C 0.7319(9) 0.5665(6) 0.8895(5) 0.087(4) Uani 1 1 d .
H41A H 0.7418 0.5398 0.8455 0.105 Uiso 1 1 calc R
C42 C 0.8286(9) 0.5922(6) 0.9425(6) 0.100(4) Uani 1 1 d .
H42A H 0.9039 0.5874 0.9312 0.120 Uiso 1 1 calc R
C43 C 0.8127(9) 0.6244(5) 1.0113(5) 0.072(3) Uani 1 1 d .
H43A H 0.8784 0.6381 1.0483 0.086 Uiso 1 1 calc R
C44 C 0.5187(7) 0.5571(4) 0.8483(4) 0.051(2) Uani 1 1 d .
C45 C 0.4132(7) 0.5995(4) 0.8283(4) 0.0510(19) Uani 1 1 d .
H45A H 0.4147 0.6451 0.8495 0.061 Uiso 1 1 calc R
C46 C 0.3138(7) 0.5783(4) 0.7817(4) 0.0445(17) Uani 1 1 d .
C47 C 0.3085(7) 0.5077(4) 0.7509(4) 0.0453(19) Uani 1 1 d .
C48 C 0.4092(7) 0.4634(4) 0.7661(4) 0.049(2) Uani 1 1 d .
C49 C 0.5123(7) 0.4893(4) 0.8158(4) 0.0468(19) Uani 1 1 d .
H49A H 0.5778 0.4598 0.8271 0.056 Uiso 1 1 calc R
C50 C 0.2088(7) 0.6305(4) 0.7606(4) 0.054(2) Uani 1 1 d .
C51 C 0.1101(9) 0.6064(5) 0.8018(5) 0.077(3) Uani 1 1 d .
H51A H 0.0873 0.5588 0.7855 0.115 Uiso 1 1 calc R
H51B H 0.0438 0.6376 0.7876 0.115 Uiso 1 1 calc R
H51C H 0.1368 0.6076 0.8584 0.115 Uiso 1 1 calc R
C52 C 0.2443(10) 0.7054(5) 0.7888(7) 0.103(4) Uani 1 1 d .
H52A H 0.2741 0.7048 0.8450 0.154 Uiso 1 1 calc R
H52B H 0.1770 0.7361 0.7776 0.154 Uiso 1 1 calc R
H52C H 0.3043 0.7225 0.7615 0.154 Uiso 1 1 calc R
C53 C 0.1589(9) 0.6305(6) 0.6703(5) 0.087(3) Uani 1 1 d .
H53A H 0.1350 0.5832 0.6534 0.131 Uiso 1 1 calc R
H53B H 0.2183 0.6466 0.6420 0.131 Uiso 1 1 calc R
H53C H 0.0922 0.6618 0.6593 0.131 Uiso 1 1 calc R
C54 C 0.4162(6) 0.3912(4) 0.7376(4) 0.0436(17) Uani 1 1 d .
H54A H 0.4843 0.3658 0.7576 0.052 Uiso 1 1 calc R
C55 C 0.3550(5) 0.2843(3) 0.6683(3) 0.0414(13) Uani 1 1 d .
H55A H 0.3316 0.2554 0.7104 0.050 Uiso 1 1 calc R
C56 C 0.4800(7) 0.2624(4) 0.6616(5) 0.059(2) Uani 1 1 d .
H56A H 0.5074 0.2921 0.6225 0.071 Uiso 1 1 calc R
H56B H 0.5318 0.2699 0.7124 0.071 Uiso 1 1 calc R
C57 C 0.4864(7) 0.1854(4) 0.6379(4) 0.0653(19) Uani 1 1 d .
H57A H 0.5651 0.1750 0.6290 0.078 Uiso 1 1 calc R
H57B H 0.4714 0.1554 0.6810 0.078 Uiso 1 1 calc R
C58 C 0.3996(6) 0.1683(3) 0.5643(4) 0.0556(17) Uani 1 1 d .
H58A H 0.4017 0.1176 0.5541 0.067 Uiso 1 1 calc R
H58B H 0.4218 0.1929 0.5195 0.067 Uiso 1 1 calc R
C59 C 0.2757(6) 0.1894(4) 0.5711(4) 0.0473(17) Uani 1 1 d .
H59A H 0.2229 0.1798 0.5212 0.057 Uiso 1 1 calc R
H59B H 0.2501 0.1613 0.6122 0.057 Uiso 1 1 calc R
C60 C 0.2698(5) 0.2671(3) 0.5909(3) 0.0426(14) Uani 1 1 d .
H60A H 0.2981 0.2932 0.5486 0.051 Uiso 1 1 calc R
C61 C 0.0603(7) 0.2655(4) 0.5709(4) 0.049(2) Uani 1 1 d .
H61A H 0.0639 0.2190 0.5533 0.059 Uiso 1 1 calc R
C62 C -0.0558(7) 0.2967(5) 0.5666(4) 0.054(2) Uani 1 1 d .
C63 C -0.0758(7) 0.3648(4) 0.5951(4) 0.0429(18) Uani 1 1 d .
C64 C -0.1964(6) 0.3904(4) 0.5829(4) 0.0437(17) Uani 1 1 d .
C65 C -0.2840(7) 0.3475(4) 0.5409(4) 0.0502(18) Uani 1 1 d .
H65A H -0.3611 0.3641 0.5322 0.060 Uiso 1 1 calc R
C66 C -0.2630(7) 0.2805(5) 0.5108(5) 0.061(2) Uani 1 1 d .
C67 C -0.1480(7) 0.2552(4) 0.5261(5) 0.058(2) Uani 1 1 d .
H67A H -0.1322 0.2099 0.5090 0.070 Uiso 1 1 calc R
C68 C -0.2255(7) 0.4631(5) 0.6148(4) 0.057(2) Uani 1 1 d .
C69 C -0.1667(8) 0.5238(4) 0.5748(6) 0.076(3) Uani 1 1 d .
H69A H -0.1859 0.5687 0.5957 0.113 Uiso 1 1 calc R
H69B H -0.1950 0.5227 0.5184 0.113 Uiso 1 1 calc R
H69C H -0.0829 0.5174 0.5855 0.113 Uiso 1 1 calc R
C70 C -0.3594(8) 0.4774(5) 0.5984(6) 0.089(3) Uani 1 1 d .
H70A H -0.3744 0.5234 0.6187 0.134 Uiso 1 1 calc R
H70B H -0.3983 0.4418 0.6242 0.134 Uiso 1 1 calc R
H70C H -0.3888 0.4761 0.5422 0.134 Uiso 1 1 calc R
C71 C -0.1855(8) 0.4675(5) 0.7043(5) 0.079(3) Uani 1 1 d .
H71A H -0.2039 0.5136 0.7226 0.119 Uiso 1 1 calc R
H71B H -0.1020 0.4599 0.7174 0.119 Uiso 1 1 calc R
H71C H -0.2252 0.4318 0.7295 0.119 Uiso 1 1 calc R
C72 C -0.3626(7) 0.2409(5) 0.4584(5) 0.063(2) Uani 1 1 d .
C73 C -0.4501(9) 0.2774(6) 0.4096(6) 0.083(3) Uani 1 1 d .
H73A H -0.4530 0.3268 0.4109 0.100 Uiso 1 1 calc R
C74 C -0.5275(12) 0.1674(7) 0.3568(7) 0.105(4) Uani 1 1 d .
H74A H -0.5845 0.1427 0.3217 0.126 Uiso 1 1 calc R
C75 C -0.4413(11) 0.1299(7) 0.4045(8) 0.109(5) Uani 1 1 d .
H75A H -0.4393 0.0806 0.4019 0.131 Uiso 1 1 calc R
C76 C -0.3580(9) 0.1662(6) 0.4560(6) 0.085(3) Uani 1 1 d .
H76A H -0.2986 0.1418 0.4894 0.102 Uiso 1 1 calc R
N3 N 0.6659(6) 0.7940(3) 1.1110(4) 0.0477(16) Uani 1 1 d .
N2 N 0.8552(5) 0.7200(3) 1.1719(3) 0.0437(15) Uani 1 1 d .
N1 N 1.2073(6) 0.4511(4) 1.5319(4) 0.0537(17) Uani 1 1 d .
N4 N 0.0713(13) 0.9645(7) 0.8991(8) 0.139(5) Uani 1 1 d .
N6 N 0.3387(5) 0.3596(3) 0.6884(3) 0.0419(14) Uani 1 1 d .
N7 N 0.1584(5) 0.2972(3) 0.5971(3) 0.0426(14) Uani 1 1 d .
N5 N 0.7059(6) 0.6367(3) 1.0268(3) 0.0461(16) Uani 1 1 d .
N8 N -0.5337(8) 0.2393(7) 0.3585(5) 0.111(3) Uani 1 1 d .
O1 O 0.5110(4) 0.6798(3) 1.1223(3) 0.0565(13) Uani 1 1 d .
O2 O 0.7136(5) 0.6101(3) 1.2154(3) 0.0554(15) Uani 1 1 d .
O3 O 0.2074(5) 0.4828(3) 0.7120(3) 0.0589(15) Uani 1 1 d .
O4 O 0.0062(4) 0.4059(3) 0.6311(3) 0.0516(12) Uani 1 1 d .
O5 O 0.1248(15) 0.3031(7) 0.3603(6) 0.286(8) Uani 1 1 d .
O6 O 0.6383(10) 0.8493(7) 0.8285(11) 0.333(10) 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'
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_3
O2 Ni1 O1 94.6(2) .
O2 Ni1 N2 88.4(2) .
O1 Ni1 N2 160.0(2) .
O2 Ni1 N3 146.8(2) .
O1 Ni1 N3 88.3(2) .
N2 Ni1 N3 78.6(2) .
O2 Ni1 N5 105.7(2) .
O1 Ni1 N5 100.0(2) .
N2 Ni1 N5 98.1(2) .
N3 Ni1 N5 106.3(2) .
O4 Ni2 O3 94.1(2) .
O4 Ni2 N6 149.0(2) .
O3 Ni2 N6 89.2(2) .
O4 Ni2 N7 88.4(2) .
O3 Ni2 N7 159.2(2) .
N6 Ni2 N7 78.3(2) .
O4 Ni2 N1 105.5(2) 1_454
O3 Ni2 N1 100.7(2) 1_454
N6 Ni2 N1 104.2(2) 1_454
N7 Ni2 N1 98.5(2) 1_454
C2 C1 N4 123.1(13) .
C1 C2 C3 112.4(10) .
C1 C2 C6 123.6(10) .
C3 C2 C6 124.0(10) .
C4 C3 C2 129.7(15) .
C3 C4 C5 120(2) .
C4 C5 N4 121.1(17) .
C7 C6 C11 116.4(8) .
C7 C6 C2 122.4(9) .
C11 C6 C2 121.1(9) .
C6 C7 C8 123.0(8) .
C7 C8 C9 119.6(7) .
C7 C8 C12 116.7(7) .
C9 C8 C12 123.7(7) .
O1 C9 C10 120.5(8) .
O1 C9 C8 121.7(8) .
C10 C9 C8 117.7(7) .
C11 C10 C9 118.0(8) .
C11 C10 C13 120.9(8) .
C9 C10 C13 121.0(7) .
C10 C11 C6 125.1(8) .
N3 C12 C8 126.9(7) .
C16 C13 C10 113.8(8) .
C16 C13 C14 107.2(7) .
C10 C13 C14 109.8(8) .
C16 C13 C15 107.0(8) .
C10 C13 C15 109.7(7) .
C14 C13 C15 109.3(9) .
N3 C17 C22 107.6(5) .
N3 C17 C18 116.8(6) .
C22 C17 C18 111.1(5) .
C19 C18 C17 109.2(7) .
C20 C19 C18 113.2(7) .
C19 C20 C21 110.8(6) .
C22 C21 C20 108.0(6) .
N2 C22 C21 116.6(5) .
N2 C22 C17 107.2(5) .
C21 C22 C17 112.1(5) .
N2 C23 C24 125.7(7) .
C29 C24 C25 120.2(7) .
C29 C24 C23 115.8(7) .
C25 C24 C23 124.0(7) .
O2 C25 C26 120.3(8) .
O2 C25 C24 122.5(7) .
C26 C25 C24 117.2(8) .
C27 C26 C25 118.4(8) .
C27 C26 C30 120.6(7) .
C25 C26 C30 121.0(7) .
C28 C27 C26 123.9(7) .
C29 C28 C27 117.9(8) .
C29 C28 C34 121.6(8) .
C27 C28 C34 120.4(7) .
C28 C29 C24 121.9(8) .
C32 C30 C31 112.2(8) .
C32 C30 C33 103.3(9) .
C31 C30 C33 106.0(7) .
C32 C30 C26 111.2(6) .
C31 C30 C26 110.7(7) .
C33 C30 C26 113.1(7) .
C35 C34 C38 115.5(7) .
C35 C34 C28 120.0(7) .
C38 C34 C28 124.5(7) .
N1 C35 C34 123.6(7) .
N1 C36 C37 122.6(8) .
C38 C37 C36 119.2(9) .
C37 C38 C34 121.1(8) .
N5 C39 C40 124.5(7) .
C41 C40 C39 117.9(8) .
C41 C40 C44 120.9(8) .
C39 C40 C44 121.0(8) .
C40 C41 C42 118.5(8) .
C43 C42 C41 119.7(9) .
N5 C43 C42 121.8(9) .
C49 C44 C45 115.6(7) .
C49 C44 C40 121.2(8) .
C45 C44 C40 123.1(8) .
C46 C45 C44 124.9(8) .
C45 C46 C47 118.3(8) .
C45 C46 C50 120.0(7) .
C47 C46 C50 121.7(7) .
O3 C47 C48 120.4(7) .
O3 C47 C46 119.3(7) .
C48 C47 C46 120.2(7) .
C47 C48 C49 118.7(7) .
C47 C48 C54 125.8(7) .
C49 C48 C54 115.5(7) .
C44 C49 C48 122.2(7) .
C51 C50 C52 108.1(7) .
C51 C50 C53 106.9(8) .
C52 C50 C53 110.2(8) .
C51 C50 C46 109.0(6) .
C52 C50 C46 111.1(8) .
C53 C50 C46 111.4(6) .
N6 C54 C48 126.1(7) .
N6 C55 C56 116.1(5) .
N6 C55 C60 108.4(5) .
C56 C55 C60 110.1(5) .
C57 C56 C55 112.0(6) .
C58 C57 C56 112.0(6) .
C57 C58 C59 112.2(5) .
C60 C59 C58 110.8(6) .
N7 C60 C59 118.7(6) .
N7 C60 C55 107.2(5) .
C59 C60 C55 110.6(5) .
N7 C61 C62 125.3(8) .
C67 C62 C63 121.5(8) .
C67 C62 C61 114.4(8) .
C63 C62 C61 124.0(8) .
O4 C63 C62 124.0(7) .
O4 C63 C64 118.1(6) .
C62 C63 C64 117.9(7) .
C65 C64 C63 118.0(7) .
C65 C64 C68 121.2(7) .
C63 C64 C68 120.8(7) .
C64 C65 C66 123.8(8) .
C67 C66 C65 117.7(8) .
C67 C66 C72 122.5(8) .
C65 C66 C72 119.7(8) .
C66 C67 C62 121.1(8) .
C71 C68 C64 111.2(7) .
C71 C68 C70 106.3(6) .
C64 C68 C70 111.7(7) .
C71 C68 C69 109.2(8) .
C64 C68 C69 110.9(6) .
C70 C68 C69 107.3(7) .
C73 C72 C76 120.6(10) .
C73 C72 C66 120.5(9) .
C76 C72 C66 118.7(10) .
C72 C73 N8 118.6(10) .
N8 C74 C75 122.7(11) .
C76 C75 C74 118.6(13) .
C75 C76 C72 119.6(12) .
C12 N3 C17 120.6(7) .
C12 N3 Ni1 124.1(6) .
C17 N3 Ni1 115.2(5) .
C23 N2 C22 122.6(6) .
C23 N2 Ni1 125.9(5) .
C22 N2 Ni1 111.5(4) .
C36 N1 C35 117.3(7) .
C36 N1 Ni2 124.2(6) 1_656
C35 N1 Ni2 118.4(5) 1_656
C1 N4 C5 113.3(14) .
C54 N6 C55 120.2(6) .
C54 N6 Ni2 124.8(5) .
C55 N6 Ni2 114.8(4) .
C61 N7 C60 122.7(6) .
C61 N7 Ni2 125.5(6) .
C60 N7 Ni2 111.2(4) .
C39 N5 C43 117.2(6) .
C39 N5 Ni1 121.6(5) .
C43 N5 Ni1 121.2(6) .
C74 N8 C73 119.9(11) .
C9 O1 Ni1 130.4(5) .
C25 O2 Ni1 131.2(5) .
C47 O3 Ni2 129.6(5) .
C63 O4 Ni2 130.7(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 1.966(5) .
Ni1 O1 1.968(5) .
Ni1 N2 2.079(6) .
Ni1 N3 2.089(7) .
Ni1 N5 2.112(5) .
Ni2 O4 1.954(5) .
Ni2 O3 1.965(5) .
Ni2 N6 2.079(6) .
Ni2 N7 2.100(6) .
Ni2 N1 2.114(6) 1_454
C1 C2 1.353(13) .
C1 N4 1.403(15) .
C2 C3 1.371(14) .
C2 C6 1.461(12) .
C3 C4 1.207(16) .
C4 C5 1.28(3) .
C5 N4 1.45(2) .
C6 C7 1.329(11) .
C6 C11 1.404(12) .
C7 C8 1.415(10) .
C8 C9 1.436(10) .
C8 C12 1.452(11) .
C9 O1 1.299(9) .
C9 C10 1.408(11) .
C10 C11 1.381(11) .
C10 C13 1.515(12) .
C12 N3 1.271(10) .
C13 C16 1.513(12) .
C13 C14 1.517(11) .
C13 C15 1.526(14) .
C17 N3 1.482(8) .
C17 C22 1.533(8) .
C17 C18 1.543(10) .
C18 C19 1.518(11) .
C19 C20 1.499(10) .
C20 C21 1.548(10) .
C21 C22 1.530(9) .
C22 N2 1.464(7) .
C23 N2 1.283(8) .
C23 C24 1.439(11) .
C24 C29 1.395(10) .
C24 C25 1.432(10) .
C25 O2 1.282(10) .
C25 C26 1.424(11) .
C26 C27 1.386(11) .
C26 C30 1.524(11) .
C27 C28 1.378(11) .
C28 C29 1.356(11) .
C28 C34 1.482(11) .
C30 C32 1.510(10) .
C30 C31 1.515(11) .
C30 C33 1.523(12) .
C34 C35 1.390(9) .
C34 C38 1.404(11) .
C35 N1 1.341(9) .
C36 N1 1.341(9) .
C36 C37 1.366(11) .
C37 C38 1.325(13) .
C39 N5 1.318(9) .
C39 C40 1.384(10) .
C40 C41 1.339(12) .
C40 C44 1.466(11) .
C41 C42 1.389(13) .
C42 C43 1.368(11) .
C43 N5 1.331(10) .
C44 C49 1.389(10) .
C44 C45 1.445(11) .
C45 C46 1.333(11) .
C46 C47 1.426(11) .
C46 C50 1.551(10) .
C47 O3 1.319(9) .
C47 C48 1.416(11) .
C48 C49 1.416(10) .
C48 C54 1.451(11) .
C50 C51 1.518(10) .
C50 C52 1.522(12) .
C50 C53 1.547(10) .
C54 N6 1.260(9) .
C55 N6 1.478(7) .
C55 C56 1.529(9) .
C55 C60 1.531(8) .
C56 C57 1.510(11) .
C57 C58 1.493(9) .
C58 C59 1.512(9) .
C59 C60 1.506(10) .
C60 N7 1.430(8) .
C61 N7 1.286(9) .
C61 C62 1.454(11) .
C62 C67 1.397(11) .
C62 C63 1.407(11) .
C63 O4 1.289(9) .
C63 C64 1.454(10) .
C64 C65 1.388(10) .
C64 C68 1.533(11) .
C65 C66 1.399(11) .
C66 C67 1.392(11) .
C66 C72 1.517(11) .
C68 C71 1.519(10) .
C68 C70 1.546(11) .
C68 C69 1.551(12) .
C72 C73 1.371(13) .
C72 C76 1.408(14) .
C73 N8 1.378(12) .
C74 N8 1.356(16) .
C74 C75 1.363(17) .
C75 C76 1.363(14) .
N1 Ni2 2.114(6) 1_656
