#------------------------------------------------------------------------------
#$Date: 2017-08-10 05:17:13 +0300 (Thu, 10 Aug 2017) $
#$Revision: 199690 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/39/7043942.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_7043942
loop_
_publ_author_name
'Mandal, Sukhendu'
'Rao, Purnachandra'
'chaudhary, Sonu Pratap'
'Arjun, U.'
'Kuznetsov, Denis'
'Nath, Ramesh Chandra'
_publ_section_title
;
 Magnetic Diversity in Three-dimensional 2-Fold Interpenetrated Structure:
 Story of Two Compounds
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02004J
_journal_year                    2017
_chemical_formula_sum            'C76 H71 N12 Ni2 O18'
_chemical_formula_weight         1557.86
_chemical_name_common            Nickel
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-05-06 deposited with the CCDC.
2017-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.7630(10)
_cell_angle_beta                 93.2890(10)
_cell_angle_gamma                99.624(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1996(3)
_cell_length_b                   14.8778(5)
_cell_length_c                   24.9089(7)
_cell_measurement_reflns_used    67242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.363
_cell_measurement_theta_min      0.819
_cell_volume                     3719.5(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1676
_diffrn_reflns_av_unetI/netI     0.2412
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            67242
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_min         0.819
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    none
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         18191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.799
_refine_ls_R_factor_all          0.1776
_refine_ls_R_factor_gt           0.0554
_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)+(0.0598P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6624
_reflns_number_total             18191
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02004j2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7043942
_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.
;
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.983
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ni2 Ni 0.47698(5) 0.35542(4) 0.01254(2) 0.02377(16) Uani 1 1 d . .
Ni1 Ni 0.02632(5) 0.14500(4) 0.50948(2) 0.02371(16) Uani 1 1 d . .
O56 O 0.1955(3) 0.09209(19) 0.51683(10) 0.0310(7) Uani 1 1 d . .
O70 O -0.1378(3) 0.0490(2) 0.51760(11) 0.0364(8) Uani 1 1 d . .
C50 C 0.0332(11) 0.4334(6) 0.1717(4) 0.196(5) Uani 1 1 d . .
H50A H 0.0860 0.4230 0.1423 0.294 Uiso 1 1 calc R U
H50B H -0.0590 0.4111 0.1620 0.294 Uiso 1 1 calc R U
H50C H 0.0609 0.4019 0.2027 0.294 Uiso 1 1 calc R U
O5 O 0.3225(4) 0.3835(3) -0.27115(13) 0.0920(16) Uani 1 1 d . .
C35 C 0.4871(5) 0.1916(3) 0.01136(15) 0.0294(11) Uani 1 1 d . .
O O 0.6434(3) 0.4515(2) 0.01868(12) 0.0383(8) Uani 1 1 d . .
C202 C 0.8654(4) 0.5074(3) 0.00003(15) 0.0255(10) Uani 1 1 d . .
O58 O 0.3086(3) 0.4080(2) 0.01190(10) 0.0328(8) Uani 1 1 d . .
O4 O 0.5936(3) 0.24797(19) 0.01673(10) 0.0314(8) Uani 1 1 d . .
O3 O 0.3752(3) 0.2176(2) 0.00923(11) 0.0365(8) Uani 1 1 d . .
N6 N 0.4840(4) 0.3532(2) -0.07127(13) 0.0320(9) Uani 1 1 d . .
O1 O -0.0959(3) 0.1971(2) 1.00855(11) 0.0405(9) Uani 1 1 d . .
N4 N 0.0161(4) 0.1326(2) 0.42617(13) 0.0321(9) Uani 1 1 d . .
N3 N 0.0261(4) 0.1607(2) 0.59302(12) 0.0293(9) Uani 1 1 d . .
C60 C 0.2211(4) 0.0176(3) 0.50007(14) 0.0234(10) Uani 1 1 d . .
C8 C 0.9608(4) 0.5826(3) -0.00910(16) 0.0307(11) Uani 1 1 d . .
H8 H 0.9344 0.6386 -0.0152 0.037 Uiso 1 1 calc R U
O2 O 0.5914(3) 0.3047(2) -0.48708(11) 0.0420(9) Uani 1 1 d . .
C5 C 0.7207(4) 0.5165(3) 0.00126(14) 0.0220(10) Uani 1 1 d . .
N10 N 0.5404(6) 0.0341(4) 0.17256(19) 0.0842(19) Uani 1 1 d . .
O52 O 0.1579(5) 0.6447(4) 0.23606(18) 0.1008(18) Uani 1 1 d . .
C02 C 0.5954(5) 0.3641(4) 0.12465(18) 0.0592(17) Uani 1 1 d . .
H02 H 0.6736 0.3708 0.1065 0.071 Uiso 1 1 calc R U
C03 C 0.4145(6) 0.3944(5) 0.3983(2) 0.082(2) Uani 1 1 d . .
H03 H 0.3579 0.4359 0.3900 0.098 Uiso 1 1 calc R U
O150 O 0.6930(5) 0.1112(5) 0.2309(2) 0.129(2) Uani 1 1 d . .
H150 H 0.6319 0.1385 0.2373 0.193 Uiso 1 1 calc R U
C05 C 0.5836(6) 0.2726(3) 0.42241(18) 0.0530(15) Uani 1 1 d . .
H05 H 0.6410 0.2316 0.4306 0.064 Uiso 1 1 calc R U
C06 C 0.0786(6) 0.1584(4) 0.80075(19) 0.0568(16) Uani 1 1 d . .
C39 C 0.3791(5) 0.0293(3) -0.00809(18) 0.0379(12) Uani 1 1 d . .
H39 H 0.2975 0.0488 -0.0137 0.045 Uiso 1 1 calc R U
C08 C -0.0786(5) 0.2058(4) 0.66991(18) 0.0581(16) Uani 1 1 d . .
H08 H -0.1466 0.2327 0.6832 0.070 Uiso 1 1 calc R U
C09 C 0.0656(7) 0.1213(5) 0.2206(2) 0.075(2) Uani 1 1 d . .
C0G C 0.3750(5) 0.3317(3) -0.37649(17) 0.0478(14) Uani 1 1 d . .
H0G H 0.2859 0.3294 -0.3696 0.057 Uiso 1 1 calc R U
C0N C -0.1415(5) 0.1687(3) 0.91704(17) 0.0502(15) Uani 1 1 d . .
H0N H -0.2313 0.1642 0.9234 0.060 Uiso 1 1 calc R U
C0Y C -0.1012(5) 0.1624(4) 0.86506(18) 0.0528(16) Uani 1 1 d . .
H0Y H -0.1647 0.1554 0.8363 0.063 Uiso 1 1 calc R U
O15 O 0.1270(3) 0.28295(19) 0.50407(11) 0.0346(8) Uani 1 1 d . .
C0Q C -0.0067(6) 0.1293(4) 0.31355(18) 0.0490(15) Uani 1 1 d . .
C4 C -0.1137(5) 0.4358(3) 0.48931(17) 0.0364(12) Uani 1 1 d . .
H4 H -0.1903 0.3929 0.4822 0.044 Uiso 1 1 calc R U
C0F C 0.5963(6) 0.3212(4) -0.14877(19) 0.0645(18) Uani 1 1 d . .
H0F H 0.6697 0.3013 -0.1625 0.077 Uiso 1 1 calc R U
C0R C 0.4251(6) 0.3591(4) -0.27911(19) 0.0553(16) Uani 1 1 d . .
C0C C 0.1121(6) 0.1379(4) 0.68222(18) 0.0665(19) Uani 1 1 d . .
H0C H 0.1760 0.1161 0.7042 0.080 Uiso 1 1 calc R U
C62 C 0.4026(5) -0.0749(3) 0.48815(17) 0.0366(12) Uani 1 1 d . .
H62 H 0.3373 -0.1255 0.4799 0.044 Uiso 1 1 calc R U
C0H C -0.0464(5) 0.1757(3) 0.05830(17) 0.0347(12) Uani 1 1 d . .
C0A C 0.0403(6) 0.1178(4) 0.06914(19) 0.071(2) Uani 1 1 d . .
H0A H 0.0765 0.0900 0.0412 0.086 Uiso 1 1 calc R U
C3 C 0.1210(5) 0.4724(3) 0.51031(17) 0.0368(12) Uani 1 1 d . .
H3 H 0.2027 0.4536 0.5173 0.044 Uiso 1 1 calc R U
C0I C -0.1175(5) 0.1204(3) 0.34325(18) 0.0514(15) Uani 1 1 d . .
H0I H -0.2021 0.1132 0.3261 0.062 Uiso 1 1 calc R U
C0L C 0.6042(6) 0.3622(4) 0.17974(19) 0.0699(19) Uani 1 1 d . .
H0L H 0.6872 0.3655 0.1979 0.084 Uiso 1 1 calc R U
C0U C 0.3914(6) 0.3683(4) -0.1598(2) 0.071(2) Uani 1 1 d . .
H0U H 0.3205 0.3830 -0.1812 0.085 Uiso 1 1 calc R U
O53 O 0.3374(5) 0.8410(4) 0.2480(2) 0.112(2) Uani 1 1 d . .
C0W C 0.4524(6) 0.3812(4) 0.45160(19) 0.0622(17) Uani 1 1 d . .
H0W H 0.4215 0.4134 0.4791 0.075 Uiso 1 1 calc R U
C0S C -0.0686(5) 0.1965(4) 0.61554(18) 0.0548(16) Uani 1 1 d . .
H0S H -0.1326 0.2168 0.5929 0.066 Uiso 1 1 calc R U
C0M C 0.5413(5) 0.3245(3) -0.43839(15) 0.0331(12) Uani 1 1 d . .
C0J C 0.0136(5) 0.1748(3) 0.70458(17) 0.0431(14) Uani 1 1 d . .
C0O C 0.4174(7) 0.3647(5) 0.3002(2) 0.080(2) Uani 1 1 d . .
C1 C 0.4921(5) 0.0918(3) 0.00631(16) 0.0291(11) Uani 1 1 d . .
C0K C 0.6031(5) 0.3534(4) -0.34543(18) 0.0523(15) Uani 1 1 d . .
H0K H 0.6683 0.3632 -0.3173 0.063 Uiso 1 1 calc R U
C0Z C 0.4979(5) 0.3431(4) -0.18292(17) 0.0472(14) Uani 1 1 d . .
C0D C 0.0214(6) 0.1393(4) 0.16439(18) 0.0557(16) Uani 1 1 d . .
C1R C 0.0749(6) 0.1003(5) 0.1220(2) 0.082(2) Uani 1 1 d . .
H1R H 0.1357 0.0612 0.1291 0.098 Uiso 1 1 calc R U
C1L C 0.1215(5) 0.1440(4) 0.39704(18) 0.0532(15) Uani 1 1 d . .
H1L H 0.2049 0.1530 0.4153 0.064 Uiso 1 1 calc R U
C1H C 0.6403(5) 0.3436(3) -0.39728(17) 0.0451(14) Uani 1 1 d . .
H1H H 0.7298 0.3497 -0.4045 0.054 Uiso 1 1 calc R U
C1I C 0.5875(5) 0.3285(4) -0.09442(18) 0.0526(15) Uani 1 1 d . .
H1I H 0.6581 0.3155 -0.0722 0.063 Uiso 1 1 calc R U
C63 C 0.4642(4) 0.0832(3) 0.51158(17) 0.0338(11) Uani 1 1 d . .
H63 H 0.4406 0.1395 0.5192 0.041 Uiso 1 1 calc R U
N7 N 0.5079(5) 0.3512(3) 0.26362(15) 0.0661(15) Uani 1 1 d . .
H7 H 0.5825 0.3386 0.2766 0.079 Uiso 1 1 calc R U
C1K C 0.4931(6) 0.3555(4) 0.20820(18) 0.0528(16) Uani 1 1 d . .
C25 C 0.0075(5) 0.4080(3) 0.49956(16) 0.0293(11) Uani 1 1 d . .
C1G C -0.1043(6) 0.2124(3) 0.09915(18) 0.0534(15) Uani 1 1 d . .
H1G H -0.1665 0.2503 0.0916 0.064 Uiso 1 1 calc R U
C1A C -0.1023(5) 0.1223(3) 0.39826(17) 0.0466(14) Uani 1 1 d . .
H1A H -0.1787 0.1159 0.4175 0.056 Uiso 1 1 calc R U
C1W C 0.5453(6) 0.2867(4) 0.37007(19) 0.0608(17) Uani 1 1 d . .
H1W H 0.5776 0.2551 0.3427 0.073 Uiso 1 1 calc R U
N2 N -0.0258(5) 0.1304(3) 0.25776(15) 0.0629(14) Uani 1 1 d . .
H2A H -0.1036 0.1376 0.2452 0.076 Uiso 1 1 calc R U
C1Q C 0.0292(5) 0.1662(3) 0.85546(17) 0.0423(13) Uani 1 1 d . .
C1M C 0.4101(5) 0.3180(3) -0.42863(17) 0.0403(13) Uani 1 1 d . .
H1M H 0.3448 0.3046 -0.4565 0.048 Uiso 1 1 calc R U
O6 O 0.3128(5) 0.3887(4) 0.28770(15) 0.135(2) Uani 1 1 d . .
C1O C 0.1170(5) 0.1329(3) 0.62681(18) 0.0533(16) Uani 1 1 d . .
H1O H 0.1866 0.1092 0.6125 0.064 Uiso 1 1 calc R U
C1U C 0.3729(5) 0.3471(4) 0.12327(19) 0.0669(19) Uani 1 1 d . .
H1U H 0.2909 0.3410 0.1040 0.080 Uiso 1 1 calc R U
N1 N -0.0019(4) 0.1830(3) 0.75977(14) 0.0561(13) Uani 1 1 d . .
H1 H -0.0695 0.2060 0.7689 0.067 Uiso 1 1 calc R U
C1V C 0.0857(5) 0.1868(3) 0.95079(17) 0.0468(14) Uani 1 1 d . .
H1V H 0.1491 0.1956 0.9796 0.056 Uiso 1 1 calc R U
C2 C 0.6131(5) 0.0614(3) 0.01412(17) 0.0385(12) Uani 1 1 d . .
H2 H 0.6899 0.1031 0.0236 0.046 Uiso 1 1 calc R U
C1B C 0.5355(5) 0.3202(3) 0.46301(17) 0.0376(13) Uani 1 1 d . .
N8 N 0.4798(4) 0.3568(2) 0.09606(13) 0.0339(10) Uani 1 1 d . .
C1T C 0.3893(6) 0.3720(4) -0.10517(18) 0.0614(18) Uani 1 1 d . .
H1T H 0.3149 0.3892 -0.0907 0.074 Uiso 1 1 calc R U
C57 C 0.6464(9) 0.0381(7) 0.2011(4) 0.130(3) Uani 1 1 d . .
H57 H 0.6923 -0.0109 0.2012 0.156 Uiso 1 1 calc R U
N5 N 0.5098(4) 0.3361(3) -0.23823(14) 0.0575(13) Uani 1 1 d . .
H5 H 0.5782 0.3149 -0.2481 0.069 Uiso 1 1 calc R U
C10 C 0.4726(5) 0.3488(3) -0.33450(17) 0.0440(14) Uani 1 1 d . .
C100 C 0.3660(4) 0.0083(3) 0.50013(15) 0.0237(10) Uani 1 1 d . .
C12 C -0.0449(5) 0.1820(3) 0.95938(16) 0.0330(12) Uani 1 1 d . .
O20 O 0.1727(5) 0.1016(4) 0.23191(14) 0.131(2) Uani 1 1 d . .
C14 C -0.0708(6) 0.1935(4) 0.15228(18) 0.0593(16) Uani 1 1 d . .
H14 H -0.1120 0.2183 0.1799 0.071 Uiso 1 1 calc R U
N11 N 0.0506(6) 0.5271(4) 0.1838(2) 0.0824(17) Uani 1 1 d . .
C16 C 0.4605(6) 0.3462(4) 0.35729(18) 0.0599(17) Uani 1 1 d . .
C16E C 0.1345(8) 0.5674(7) 0.2221(3) 0.119(3) Uani 1 1 d . .
H16E H 0.1827 0.5292 0.2412 0.142 Uiso 1 1 calc R U
C17 C 0.1241(5) 0.1785(4) 0.89907(18) 0.0520(15) Uani 1 1 d . .
H17 H 0.2138 0.1811 0.8930 0.062 Uiso 1 1 calc R U
C7 C 0.9049(4) 0.4238(3) 0.00932(16) 0.0314(11) Uani 1 1 d . .
H7A H 0.8422 0.3727 0.0156 0.038 Uiso 1 1 calc R U
C18 C 0.1174(5) 0.1436(4) 0.34158(18) 0.0604(17) Uani 1 1 d . .
H18 H 0.1955 0.1526 0.3234 0.073 Uiso 1 1 calc R U
C19E C 0.3732(6) 0.3452(5) 0.1791(2) 0.088(2) Uani 1 1 d . .
H19E H 0.2937 0.3372 0.1963 0.106 Uiso 1 1 calc R U
O50 O 0.1828(5) 0.1344(4) 0.79363(13) 0.1006(18) Uani 1 1 d . .
C200 C 0.4942(11) -0.0552(6) 0.1428(3) 0.201(6) Uani 1 1 d . .
H20A H 0.5599 -0.0660 0.1186 0.301 Uiso 1 1 calc R U
H20B H 0.4115 -0.0530 0.1228 0.301 Uiso 1 1 calc R U
H20C H 0.4815 -0.1035 0.1681 0.301 Uiso 1 1 calc R U
C201 C 0.4567(10) 0.0945(8) 0.1635(4) 0.221(7) Uani 1 1 d . .
H20D H 0.4437 0.1239 0.1969 0.332 Uiso 1 1 calc R U
H20E H 0.3726 0.0631 0.1483 0.332 Uiso 1 1 calc R U
H20F H 0.4944 0.1395 0.1389 0.332 Uiso 1 1 calc R U
O16 O -0.0912(3) 0.25160(19) 0.49969(10) 0.0299(7) Uani 1 1 d . .
C38 C 0.0146(5) 0.3078(3) 0.50048(15) 0.0283(11) Uani 1 1 d . .
N12 N 0.4304(6) 0.9481(4) 0.3106(2) 0.0743(15) Uani 1 1 d . .
C52 C 0.3417(8) 0.9147(6) 0.2702(3) 0.099(3) Uani 1 1 d . .
H52 H 0.2796 0.9505 0.2584 0.119 Uiso 1 1 calc R U
C53 C 0.5321(8) 0.8997(6) 0.3273(3) 0.150(4) Uani 1 1 d . .
H53A H 0.4983 0.8537 0.3519 0.225 Uiso 1 1 calc R U
H53B H 0.6049 0.9409 0.3447 0.225 Uiso 1 1 calc R U
H53C H 0.5624 0.8714 0.2965 0.225 Uiso 1 1 calc R U
C54 C 0.4345(10) 1.0345(6) 0.3364(4) 0.171(4) Uani 1 1 d . .
H54A H 0.4208 1.0788 0.3099 0.257 Uiso 1 1 calc R U
H54B H 0.5197 1.0527 0.3553 0.257 Uiso 1 1 calc R U
H54C H 0.3656 1.0302 0.3614 0.257 Uiso 1 1 calc R U
N14 N 0.9466(6) 0.4480(4) 0.3343(2) 0.0835(19) Uani 1 1 d . .
O54 O 0.7848(5) 0.3566(4) 0.2914(2) 0.133(2) Uani 1 1 d . .
H54 H 0.8365 0.3199 0.2902 0.200 Uiso 1 1 calc R U
C55 C 0.8480(11) 0.4343(10) 0.3132(4) 0.243(9) Uani 1 1 d . .
H55 H 0.8030 0.4836 0.3103 0.292 Uiso 1 1 calc R U
C67 C 1.0267(11) 0.3804(9) 0.3477(4) 0.199(6) Uani 1 1 d . .
C56 C 1.0154(13) 0.5301(8) 0.3539(4) 0.289(10) Uani 1 1 d . .
H56A H 0.9816 0.5788 0.3358 0.434 Uiso 1 1 calc R U
H56B H 1.1082 0.5337 0.3478 0.434 Uiso 1 1 calc R U
H56C H 1.0046 0.5352 0.3918 0.434 Uiso 1 1 calc R U
C68 C -0.0329(11) 0.5742(7) 0.1563(5) 0.250(7) Uani 1 1 d . .
H68A H 0.0032 0.5928 0.1227 0.375 Uiso 1 1 calc R U
H68B H -0.0429 0.6272 0.1771 0.375 Uiso 1 1 calc R U
H68C H -0.1182 0.5362 0.1497 0.375 Uiso 1 1 calc R U
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
O58 Ni2 O 113.18(12) . .
O58 Ni2 N8 88.35(13) . .
O Ni2 N8 88.08(13) . .
O58 Ni2 N6 94.38(13) . .
O Ni2 N6 90.14(13) . .
N8 Ni2 N6 177.17(15) . .
O58 Ni2 O3 93.77(12) . .
O Ni2 O3 152.97(12) . .
N8 Ni2 O3 90.63(13) . .
N6 Ni2 O3 89.95(13) . .
O58 Ni2 O4 155.16(12) . .
O Ni2 O4 91.32(12) . .
N8 Ni2 O4 88.41(12) . .
N6 Ni2 O4 89.43(12) . .
O3 Ni2 O4 61.65(11) . .
O58 Ni2 C35 124.70(15) . .
O Ni2 C35 122.04(15) . .
N8 Ni2 C35 90.47(13) . .
N6 Ni2 C35 88.61(13) . .
O3 Ni2 C35 30.95(12) . .
O4 Ni2 C35 30.73(12) . .
O56 Ni1 O70 112.02(12) . .
O56 Ni1 N4 92.63(13) . .
O70 Ni1 N4 94.02(13) . .
O56 Ni1 N3 90.80(12) . .
O70 Ni1 N3 84.66(13) . .
N4 Ni1 N3 176.57(14) . .
O56 Ni1 O15 94.37(12) . .
O70 Ni1 O15 153.14(12) . .
N4 Ni1 O15 89.48(13) . .
N3 Ni1 O15 90.28(12) . .
O56 Ni1 O16 155.73(12) . .
O70 Ni1 O16 92.19(12) . .
N4 Ni1 O16 87.05(12) . .
N3 Ni1 O16 89.84(12) . .
O15 Ni1 O16 61.36(11) . .
O56 Ni1 C38 125.22(15) . .
O70 Ni1 C38 122.52(14) . .
N4 Ni1 C38 88.63(13) . .
N3 Ni1 C38 89.42(13) . .
O15 Ni1 C38 30.85(12) . .
O16 Ni1 C38 30.53(12) . .
C60 O56 Ni1 130.5(3) . .
C60 O70 Ni1 151.4(3) 2_556 .
N11 C50 H50A 109.5 . .
N11 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
N11 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O4 C35 O3 121.1(4) . .
O4 C35 C1 119.7(4) . .
O3 C35 C1 119.1(4) . .
O4 C35 Ni2 60.9(2) . .
O3 C35 Ni2 60.4(2) . .
C1 C35 Ni2 175.9(3) . .
C5 O Ni2 152.7(3) . .
C8 C202 C7 119.2(4) . .
C8 C202 C5 120.5(4) . .
C7 C202 C5 120.2(4) . .
C5 O58 Ni2 133.6(3) 2_665 .
C35 O4 Ni2 88.4(3) . .
C35 O3 Ni2 88.7(3) . .
C1T N6 C1I 114.5(4) . .
C1T N6 Ni2 124.8(3) . .
C1I N6 Ni2 120.6(3) . .
C0H O1 C12 126.7(4) 1_556 .
C1L N4 C1A 115.6(4) . .
C1L N4 Ni1 123.8(3) . .
C1A N4 Ni1 120.2(3) . .
C0S N3 C1O 116.1(4) . .
C0S N3 Ni1 121.1(3) . .
C1O N3 Ni1 122.8(3) . .
O70 C60 O56 126.1(4) 2_556 .
O70 C60 C100 117.0(4) 2_556 .
O56 C60 C100 116.9(4) . .
C202 C8 C7 121.4(4) . 2_765
C202 C8 H8 119.3 . .
C7 C8 H8 119.3 2_765 .
C1B O2 C0M 125.0(4) 1_554 .
O C5 O58 125.9(4) . 2_665
O C5 C202 117.5(4) . .
O58 C5 C202 116.4(4) 2_665 .
C57 N10 C201 132.5(9) . .
C57 N10 C200 114.9(9) . .
C201 N10 C200 112.6(7) . .
N8 C02 C0L 122.7(5) . .
N8 C02 H02 118.6 . .
C0L C02 H02 118.6 . .
C0W C03 C16 120.4(5) . .
C0W C03 H03 119.8 . .
C16 C03 H03 119.8 . .
C57 O150 H150 109.5 . .
C1W C05 C1B 119.0(5) . .
C1W C05 H05 120.5 . .
C1B C05 H05 120.5 . .
O50 C06 N1 122.8(5) . .
O50 C06 C1Q 122.2(5) . .
N1 C06 C1Q 115.0(5) . .
C2 C39 C1 120.2(4) 2_655 .
C2 C39 H39 119.9 2_655 .
C1 C39 H39 119.9 . .
C0S C08 C0J 119.0(5) . .
C0S C08 H08 120.5 . .
C0J C08 H08 120.5 . .
O20 C09 N2 123.6(5) . .
O20 C09 C0D 122.2(5) . .
N2 C09 C0D 114.3(5) . .
C1M C0G C10 120.3(5) . .
C1M C0G H0G 119.8 . .
C10 C0G H0G 119.8 . .
C0Y C0N C12 118.7(5) . .
C0Y C0N H0N 120.7 . .
C12 C0N H0N 120.7 . .
C1Q C0Y C0N 121.1(4) . .
C1Q C0Y H0Y 119.4 . .
C0N C0Y H0Y 119.4 . .
C38 O15 Ni1 88.4(3) . .
C0I C0Q C18 117.5(4) . .
C0I C0Q N2 117.9(5) . .
C18 C0Q N2 124.5(5) . .
C25 C4 C3 119.8(4) . 2_566
C25 C4 H4 120.1 . .
C3 C4 H4 120.1 2_566 .
C0Z C0F C1I 120.1(5) . .
C0Z C0F H0F 119.9 . .
C1I C0F H0F 119.9 . .
O5 C0R N5 122.8(5) . .
O5 C0R C10 123.0(5) . .
N5 C0R C10 114.2(5) . .
C0J C0C C1O 120.1(5) . .
C0J C0C H0C 120.0 . .
C1O C0C H0C 120.0 . .
C63 C62 C100 120.3(4) 2_656 .
C63 C62 H62 119.8 2_656 .
C100 C62 H62 119.8 . .
C0A C0H C1G 119.9(4) . .
C0A C0H O1 127.1(4) . 1_554
C1G C0H O1 112.7(5) . 1_554
C0H C0A C1R 119.7(5) . .
C0H C0A H0A 120.2 . .
C1R C0A H0A 120.2 . .
C4 C3 C25 120.4(4) 2_566 .
C4 C3 H3 119.8 2_566 .
C25 C3 H3 119.8 . .
C1A C0I C0Q 119.5(5) . .
C1A C0I H0I 120.2 . .
C0Q C0I H0I 120.2 . .
C1K C0L C02 120.8(5) . .
C1K C0L H0L 119.6 . .
C02 C0L H0L 119.6 . .
C0Z C0U C1T 119.6(5) . .
C0Z C0U H0U 120.2 . .
C1T C0U H0U 120.2 . .
C1B C0W C03 119.0(5) . .
C1B C0W H0W 120.5 . .
C03 C0W H0W 120.5 . .
N3 C0S C08 124.6(4) . .
N3 C0S H0S 117.7 . .
C08 C0S H0S 117.7 . .
C1M C0M C1H 121.4(4) . .
C1M C0M O2 125.9(4) . .
C1H C0M O2 112.4(4) . .
C0C C0J C08 117.3(4) . .
C0C C0J N1 125.1(4) . .
C08 C0J N1 117.5(5) . .
O6 C0O N7 123.0(5) . .
O6 C0O C16 123.3(6) . .
N7 C0O C16 113.7(6) . .
C39 C1 C2 119.1(4) . .
C39 C1 C35 121.2(4) . .
C2 C1 C35 119.7(4) . .
C10 C0K C1H 121.4(4) . .
C10 C0K H0K 119.3 . .
C1H C0K H0K 119.3 . .
C0U C0Z C0F 116.5(4) . .
C0U C0Z N5 124.4(5) . .
C0F C0Z N5 119.1(5) . .
C14 C0D C1R 117.4(5) . .
C14 C0D C09 122.8(5) . .
C1R C0D C09 119.7(5) . .
C0D C1R C0A 121.6(5) . .
C0D C1R H1R 119.2 . .
C0A C1R H1R 119.2 . .
N4 C1L C18 125.0(5) . .
N4 C1L H1L 117.5 . .
C18 C1L H1L 117.5 . .
C0K C1H C0M 118.5(5) . .
C0K C1H H1H 120.8 . .
C0M C1H H1H 120.8 . .
N6 C1I C0F 124.0(4) . .
N6 C1I H1I 118.0 . .
C0F C1I H1I 118.0 . .
C100 C63 C62 120.5(4) . 2_656
C100 C63 H63 119.7 . .
C62 C63 H63 119.7 2_656 .
C0O N7 C1K 127.5(5) . .
C0O N7 H7 116.3 . .
C1K N7 H7 116.3 . .
C0L C1K C19E 116.8(5) . .
C0L C1K N7 118.2(5) . .
C19E C1K N7 124.8(5) . .
C4 C25 C3 119.8(4) . .
C4 C25 C38 119.7(4) . .
C3 C25 C38 120.5(4) . .
C0H C1G C14 120.3(5) . .
C0H C1G H1G 119.9 . .
C14 C1G H1G 119.9 . .
N4 C1A C0I 124.0(5) . .
N4 C1A H1A 118.0 . .
C0I C1A H1A 118.0 . .
C16 C1W C05 121.3(5) . .
C16 C1W H1W 119.3 . .
C05 C1W H1W 119.3 . .
C09 N2 C0Q 127.2(5) . .
C09 N2 H2A 116.4 . .
C0Q N2 H2A 116.4 . .
C0Y C1Q C17 118.9(4) . .
C0Y C1Q C06 123.7(4) . .
C17 C1Q C06 117.4(5) . .
C0M C1M C0G 119.1(4) . .
C0M C1M H1M 120.4 . .
C0G C1M H1M 120.4 . .
N3 C1O C0C 122.9(5) . .
N3 C1O H1O 118.6 . .
C0C C1O H1O 118.6 . .
N8 C1U C19E 124.5(5) . .
N8 C1U H1U 117.8 . .
C19E C1U H1U 117.8 . .
C06 N1 C0J 127.2(4) . .
C06 N1 H1 116.4 . .
C0J N1 H1 116.4 . .
C12 C1V C17 119.5(4) . .
C12 C1V H1V 120.3 . .
C17 C1V H1V 120.3 . .
C39 C2 C1 120.8(4) 2_655 .
C39 C2 H2 119.6 2_655 .
C1 C2 H2 119.6 . .
C0W C1B O2 126.3(4) . 1_556
C0W C1B C05 121.2(4) . .
O2 C1B C05 112.3(5) 1_556 .
C1U N8 C02 116.4(4) . .
C1U N8 Ni2 123.9(3) . .
C02 N8 Ni2 119.7(3) . .
N6 C1T C0U 125.3(5) . .
N6 C1T H1T 117.4 . .
C0U C1T H1T 117.4 . .
N10 C57 O150 120.3(9) . .
N10 C57 H57 119.8 . .
O150 C57 H57 119.8 . .
C0R N5 C0Z 128.0(4) . .
C0R N5 H5 116.0 . .
C0Z N5 H5 116.0 . .
C0K C10 C0G 119.1(4) . .
C0K C10 C0R 124.2(4) . .
C0G C10 C0R 116.7(5) . .
C63 C100 C62 119.1(4) . .
C63 C100 C60 120.3(4) . .
C62 C100 C60 120.6(4) . .
C1V C12 O1 125.3(4) . .
C1V C12 C0N 121.3(4) . .
O1 C12 C0N 113.2(4) . .
C0D C14 C1G 121.0(5) . .
C0D C14 H14 119.5 . .
C1G C14 H14 119.5 . .
C16E N11 C68 120.4(8) . .
C16E N11 C50 123.4(8) . .
C68 N11 C50 116.0(7) . .
C1W C16 C03 119.1(5) . .
C1W C16 C0O 123.0(5) . .
C03 C16 C0O 117.9(6) . .
O52 C16E N11 129.7(10) . .
O52 C16E H16E 115.1 . .
N11 C16E H16E 115.1 . .
C1V C17 C1Q 120.6(5) . .
C1V C17 H17 119.7 . .
C1Q C17 H17 119.7 . .
C202 C7 C8 119.3(4) . 2_765
C202 C7 H7A 120.3 . .
C8 C7 H7A 120.3 2_765 .
C1L C18 C0Q 118.3(5) . .
C1L C18 H18 120.9 . .
C0Q C18 H18 120.9 . .
C1K C19E C1U 118.7(5) . .
C1K C19E H19E 120.7 . .
C1U C19E H19E 120.7 . .
N10 C200 H20A 109.5 . .
N10 C200 H20B 109.5 . .
H20A C200 H20B 109.5 . .
N10 C200 H20C 109.5 . .
H20A C200 H20C 109.5 . .
H20B C200 H20C 109.5 . .
N10 C201 H20D 109.5 . .
N10 C201 H20E 109.5 . .
H20D C201 H20E 109.5 . .
N10 C201 H20F 109.5 . .
H20D C201 H20F 109.5 . .
H20E C201 H20F 109.5 . .
C38 O16 Ni1 88.4(3) . .
O16 C38 O15 121.8(4) . .
O16 C38 C25 118.9(4) . .
O15 C38 C25 119.2(4) . .
O16 C38 Ni1 61.0(2) . .
O15 C38 Ni1 60.8(2) . .
C25 C38 Ni1 175.6(3) . .
C52 N12 C53 120.1(6) . .
C52 N12 C54 123.9(7) . .
C53 N12 C54 115.9(7) . .
O53 C52 N12 124.3(8) . .
O53 C52 H52 117.9 . .
N12 C52 H52 117.9 . .
N12 C53 H53A 109.5 . .
N12 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N12 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
N12 C54 H54A 109.5 . .
N12 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N12 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C55 N14 C56 127.9(13) . .
C55 N14 C67 125.0(11) . .
C56 N14 C67 107.1(9) . .
C55 O54 H54 109.5 . .
N14 C55 O54 128.2(15) . .
N14 C55 H55 115.9 . .
O54 C55 H55 115.9 . .
N14 C56 H56A 109.5 . .
N14 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
N14 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N11 C68 H68A 109.5 . .
N11 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
N11 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni2 O58 2.002(3) .
Ni2 O 2.025(3) .
Ni2 N8 2.079(3) .
Ni2 N6 2.093(3) .
Ni2 O3 2.136(3) .
Ni2 O4 2.146(3) .
Ni2 C35 2.457(4) .
Ni1 O56 2.013(3) .
Ni1 O70 2.032(3) .
Ni1 N4 2.076(3) .
Ni1 N3 2.091(3) .
Ni1 O15 2.146(3) .
Ni1 O16 2.150(3) .
Ni1 C38 2.457(4) .
O56 C60 1.251(5) .
O70 C60 1.250(4) 2_556
C50 N11 1.402(9) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
O5 C0R 1.189(6) .
C35 O4 1.256(5) .
C35 O3 1.264(5) .
C35 C1 1.498(6) .
O C5 1.241(5) .
C202 C8 1.385(6) .
C202 C7 1.388(5) .
C202 C5 1.507(6) .
O58 C5 1.253(5) 2_665
N6 C1T 1.314(5) .
N6 C1I 1.332(6) .
O1 C0H 1.373(5) 1_556
O1 C12 1.388(5) .
N4 C1L 1.320(6) .
N4 C1A 1.343(5) .
N3 C0S 1.326(5) .
N3 C1O 1.336(5) .
C60 O70 1.250(4) 2_556
C60 C100 1.507(5) .
C8 C7 1.389(6) 2_765
C8 H8 0.9300 .
O2 C1B 1.376(5) 1_554
O2 C0M 1.389(5) .
C5 O58 1.253(5) 2_665
N10 C57 1.251(9) .
N10 C201 1.352(9) .
N10 C200 1.503(9) .
O52 C16E 1.178(9) .
C02 N8 1.330(5) .
C02 C0L 1.371(6) .
C02 H02 0.9300 .
C03 C0W 1.387(6) .
C03 C16 1.389(7) .
C03 H03 0.9300 .
O150 C57 1.313(10) .
O150 H150 0.8200 .
C05 C1W 1.368(6) .
C05 C1B 1.385(6) .
C05 H05 0.9300 .
C06 O50 1.199(6) .
C06 N1 1.365(6) .
C06 C1Q 1.489(6) .
C39 C2 1.373(6) 2_655
C39 C1 1.380(6) .
C39 H39 0.9300 .
C08 C0S 1.371(6) .
C08 C0J 1.381(6) .
C08 H08 0.9300 .
C09 O20 1.196(6) .
C09 N2 1.372(7) .
C09 C0D 1.488(7) .
C0G C1M 1.388(6) .
C0G C10 1.392(6) .
C0G H0G 0.9300 .
C0N C0Y 1.387(6) .
C0N C12 1.390(6) .
C0N H0N 0.9300 .
C0Y C1Q 1.357(6) .
C0Y H0Y 0.9300 .
O15 C38 1.260(5) .
C0Q C0I 1.375(7) .
C0Q C18 1.392(7) .
C0Q N2 1.393(5) .
C4 C25 1.380(6) .
C4 C3 1.380(6) 2_566
C4 H4 0.9300 .
C0F C0Z 1.362(6) .
C0F C1I 1.366(6) .
C0F H0F 0.9300 .
C0R N5 1.381(6) .
C0R C10 1.502(7) .
C0C C0J 1.365(7) .
C0C C1O 1.385(6) .
C0C H0C 0.9300 .
C62 C63 1.384(6) 2_656
C62 C100 1.386(5) .
C62 H62 0.9300 .
C0H C0A 1.353(6) .
C0H C1G 1.358(6) .
C0H O1 1.373(5) 1_554
C0A C1R 1.382(6) .
C0A H0A 0.9300 .
C3 C4 1.380(6) 2_566
C3 C25 1.384(6) .
C3 H3 0.9300 .
C0I C1A 1.369(6) .
C0I H0I 0.9300 .
C0L C1K 1.362(7) .
C0L H0L 0.9300 .
C0U C0Z 1.362(7) .
C0U C1T 1.363(6) .
C0U H0U 0.9300 .
O53 C52 1.214(8) .
C0W C1B 1.364(6) .
C0W H0W 0.9300 .
C0S H0S 0.9300 .
C0M C1M 1.362(6) .
C0M C1H 1.389(6) .
C0J N1 1.399(5) .
C0O O6 1.207(7) .
C0O N7 1.370(7) .
C0O C16 1.506(7) .
C1 C2 1.388(6) .
C0K C10 1.364(6) .
C0K C1H 1.379(6) .
C0K H0K 0.9300 .
C0Z N5 1.394(5) .
C0D C14 1.362(7) .
C0D C1R 1.381(7) .
C1R H1R 0.9300 .
C1L C18 1.380(6) .
C1L H1L 0.9300 .
C1H H1H 0.9300 .
C1I H1I 0.9300 .
C63 C100 1.382(5) .
C63 C62 1.384(6) 2_656
C63 H63 0.9300 .
N7 C1K 1.384(5) .
N7 H7 0.8600 .
C1K C19E 1.370(7) .
C25 C38 1.506(6) .
C1G C14 1.392(6) .
C1G H1G 0.9300 .
C1A H1A 0.9300 .
C1W C16 1.366(7) .
C1W H1W 0.9300 .
N2 H2A 0.8600 .
C1Q C17 1.402(6) .
C1M H1M 0.9300 .
C1O H1O 0.9300 .
C1U N8 1.305(6) .
C1U C19E 1.390(6) .
C1U H1U 0.9300 .
N1 H1 0.8600 .
C1V C12 1.352(6) .
C1V C17 1.378(6) .
C1V H1V 0.9300 .
C2 C39 1.373(6) 2_655
C2 H2 0.9300 .
C1B O2 1.376(5) 1_556
C1T H1T 0.9300 .
C57 H57 0.9300 .
N5 H5 0.8600 .
C14 H14 0.9300 .
N11 C16E 1.313(8) .
N11 C68 1.353(9) .
C16E H16E 0.9300 .
C17 H17 0.9300 .
C7 C8 1.389(6) 2_765
C7 H7A 0.9300 .
C18 H18 0.9300 .
C19E H19E 0.9300 .
C200 H20A 0.9600 .
C200 H20B 0.9600 .
C200 H20C 0.9600 .
C201 H20D 0.9600 .
C201 H20E 0.9600 .
C201 H20F 0.9600 .
O16 C38 1.248(5) .
N12 C52 1.345(8) .
N12 C53 1.406(8) .
N12 C54 1.423(8) .
C52 H52 0.9300 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
N14 C55 1.094(9) .
N14 C56 1.372(10) .
N14 C67 1.429(10) .
O54 C55 1.320(12) .
O54 H54 0.8200 .
C55 H55 0.9300 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
