#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:53:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179216 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/43/4314384.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_4314384
loop_
_publ_author_name
'Eugen Stulz'
'Sonya M. Scott'
'Yiu-Fai Ng'
'Andrew D. Bond'
'Simon J. Teat'
'Scott L. Darling'
'Neil Feeder'
'Jeremy K. M. Sanders'
_publ_contact_author_address
;
   Syydansk Universitet
   Kemisk Institut
   Campusvej 55
   5230 Odense
   DENMARK
;
_publ_contact_author_email       adb@chem.sdu.dk
_publ_contact_author_fax         '+45 6550 2509'
_publ_contact_author_name        'Andrew D. Bond'
_publ_contact_author_phone       '+45 6615 8780'
_publ_section_title
;
 Construction of Multiporphyrin Arrays Using Ruthenium and Rhodium
 Coordination to Phosphines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6564
_journal_page_last               6574
_journal_paper_doi               10.1021/ic034699w
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C82 H101 N4 Ni P'
_chemical_formula_sum            'C82 H101 N4 Ni P'
_chemical_formula_weight         1232.35
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.602(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.8726(10)
_cell_length_b                   18.5375(5)
_cell_length_c                   12.3485(3)
_cell_measurement_reflns_used    24616
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      1.00
_cell_volume                     7053.1(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction
;
   HKL Denzo and Scalepack (Otwinowski & Minor, 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_av_sigmaI/netI    0.1393
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20725
_diffrn_reflns_theta_full        22.47
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         3.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  1.007
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.524
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8882
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.2088
_refine_ls_R_factor_gt           0.1431
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1836P)²+61.6336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3405
_refine_ls_wR_factor_ref         0.3953
_reflns_number_gt                5449
_reflns_number_total             8882
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic034699wsi20030625_112930_4.cif
_cod_data_source_block           js0206
_cod_database_code               4314384
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
Ni1 Ni 0.75266(4) 0.19148(7) 0.29480(11) 0.0344(5) Uani 1 1 d . . .
P1 P 0.54087(12) 0.64054(19) 0.2499(3) 0.0563(9) Uani 1 1 d . . .
N1 N 0.7124(3) 0.2160(4) 0.1738(7) 0.037(2) Uani 1 1 d . . .
N2 N 0.7561(3) 0.2928(5) 0.3279(7) 0.036(2) Uani 1 1 d . . .
N3 N 0.7931(3) 0.1662(5) 0.4163(7) 0.037(2) Uani 1 1 d . . .
N4 N 0.7508(3) 0.0886(4) 0.2599(7) 0.036(2) Uani 1 1 d . . .
C1 C 0.6890(4) 0.1668(6) 0.1080(10) 0.044(3) Uani 1 1 d . . .
C2 C 0.6652(4) 0.2018(7) 0.0180(9) 0.052(3) Uani 1 1 d D . .
C3 C 0.6724(4) 0.2738(7) 0.0307(10) 0.050(3) Uani 1 1 d . . .
C4 C 0.7013(4) 0.2822(6) 0.1280(9) 0.042(3) Uani 1 1 d . . .
C5 C 0.7166(3) 0.3483(6) 0.1711(9) 0.037(3) Uani 1 1 d . . .
C6 C 0.7435(3) 0.3512(6) 0.2651(9) 0.039(3) Uani 1 1 d . . .
C7 C 0.7606(4) 0.4193(6) 0.3185(10) 0.042(3) Uani 1 1 d . . .
C8 C 0.7784(3) 0.3992(6) 0.4149(8) 0.041(3) Uani 1 1 d D . .
C9 C 0.7756(4) 0.3230(6) 0.4215(9) 0.039(3) Uani 1 1 d . . .
C10 C 0.7944(4) 0.2822(6) 0.5075(9) 0.041(3) Uani 1 1 d . . .
H10A H 0.8013 0.3065 0.5741 0.049 Uiso 1 1 calc R . .
C11 C 0.8035(4) 0.2113(6) 0.5033(9) 0.039(3) Uani 1 1 d . . .
C12 C 0.8326(3) 0.1747(6) 0.5808(8) 0.043(3) Uani 1 1 d D . .
C13 C 0.8420(4) 0.1106(6) 0.5400(9) 0.044(3) Uani 1 1 d . . .
C14 C 0.8168(4) 0.1032(6) 0.4370(9) 0.038(3) Uani 1 1 d . . .
C15 C 0.8110(4) 0.0401(6) 0.3762(9) 0.040(3) Uani 1 1 d . . .
C16 C 0.7777(4) 0.0332(6) 0.2938(9) 0.041(3) Uani 1 1 d . . .
C17 C 0.7639(4) -0.0338(6) 0.2431(9) 0.044(3) Uani 1 1 d . . .
C18 C 0.7261(4) -0.0183(6) 0.1838(8) 0.047(3) Uani 1 1 d D . .
C19 C 0.7192(4) 0.0569(6) 0.1898(8) 0.038(3) Uani 1 1 d . . .
C20 C 0.6901(4) 0.0926(6) 0.1221(10) 0.049(3) Uani 1 1 d . . .
H20A H 0.6690 0.0647 0.0816 0.059 Uiso 1 1 calc R . .
C21 C 0.6543(5) 0.3278(7) -0.0509(12) 0.069(4) Uani 1 1 d . . .
H21A H 0.6356 0.3030 -0.1062 0.104 Uiso 1 1 calc R . .
H21B H 0.6782 0.3516 -0.0855 0.104 Uiso 1 1 calc R . .
H21C H 0.6373 0.3639 -0.0142 0.104 Uiso 1 1 calc R . .
C22 C 0.7619(4) 0.4937(6) 0.2705(10) 0.051(3) Uani 1 1 d . . .
H22A H 0.7748 0.5273 0.3248 0.077 Uiso 1 1 calc R . .
H22B H 0.7323 0.5093 0.2484 0.077 Uiso 1 1 calc R . .
H22C H 0.7795 0.4930 0.2071 0.077 Uiso 1 1 calc R . .
C23 C 0.8748(4) 0.0589(7) 0.5964(11) 0.059(3) Uani 1 1 d . . .
H23A H 0.8863 0.0803 0.6648 0.088 Uiso 1 1 calc R . .
H23B H 0.8986 0.0502 0.5492 0.088 Uiso 1 1 calc R . .
H23C H 0.8604 0.0131 0.6112 0.088 Uiso 1 1 calc R . .
C24 C 0.7846(5) -0.1070(7) 0.2446(11) 0.064(4) Uani 1 1 d . . .
H24A H 0.7662 -0.1405 0.2011 0.096 Uiso 1 1 calc R . .
H24B H 0.7881 -0.1246 0.3195 0.096 Uiso 1 1 calc R . .
H24C H 0.8131 -0.1038 0.2142 0.096 Uiso 1 1 calc R . .
C25 C 0.6378(3) 0.1651(7) -0.0783(8) 0.0525(16) Uiso 1 1 d D . .
H25A H 0.6380 0.1959 -0.1438 0.063 Uiso 1 1 calc R . .
H25B H 0.6507 0.1179 -0.0953 0.063 Uiso 1 1 calc R . .
C26 C 0.5910(3) 0.1544(8) -0.0463(10) 0.073(2) Uiso 1 1 d D . .
H26A H 0.5790 0.2011 -0.0232 0.088 Uiso 1 1 calc R . .
H26B H 0.5907 0.1205 0.0157 0.088 Uiso 1 1 calc R . .
C27 C 0.5623(5) 0.1240(9) -0.1429(12) 0.104(3) Uiso 1 1 d D . .
H27A H 0.5739 0.0777 -0.1684 0.125 Uiso 1 1 calc R . .
H27B H 0.5321 0.1166 -0.1227 0.125 Uiso 1 1 calc R . .
C28 C 0.5645(6) 0.1829(10) -0.2300(14) 0.126(4) Uiso 1 1 d D . .
H28A H 0.5929 0.1815 -0.2628 0.151 Uiso 1 1 calc R . .
H28B H 0.5608 0.2312 -0.1976 0.151 Uiso 1 1 calc R . .
C29 C 0.5266(6) 0.1670(13) -0.3187(15) 0.135(4) Uiso 1 1 d D . .
H29A H 0.5102 0.1239 -0.2976 0.162 Uiso 1 1 calc R . .
H29B H 0.5064 0.2085 -0.3241 0.162 Uiso 1 1 calc R . .
C30 C 0.5459(11) 0.1539(19) -0.4291(17) 0.206(8) Uiso 1 1 d D . .
H30A H 0.5225 0.1424 -0.4836 0.308 Uiso 1 1 calc R . .
H30B H 0.5664 0.1136 -0.4228 0.308 Uiso 1 1 calc R . .
H30C H 0.5610 0.1975 -0.4511 0.308 Uiso 1 1 calc R . .
C31 C 0.8031(3) 0.4474(6) 0.5002(9) 0.0525(16) Uiso 1 1 d D . .
H31A H 0.7922 0.4975 0.4936 0.063 Uiso 1 1 calc R . .
H31B H 0.7980 0.4298 0.5740 0.063 Uiso 1 1 calc R . .
C32 C 0.8518(3) 0.4463(7) 0.4835(12) 0.073(2) Uiso 1 1 d D . .
H32A H 0.8555 0.4358 0.4060 0.088 Uiso 1 1 calc R . .
H32B H 0.8647 0.4055 0.5259 0.088 Uiso 1 1 calc R . .
C33 C 0.8785(5) 0.5142(8) 0.5138(14) 0.104(3) Uiso 1 1 d D . .
H33A H 0.8849 0.5164 0.5933 0.125 Uiso 1 1 calc R . .
H33B H 0.8621 0.5580 0.4908 0.125 Uiso 1 1 calc R . .
C34 C 0.9217(5) 0.5097(9) 0.4544(16) 0.126(4) Uiso 1 1 d D . .
H34A H 0.9465 0.5175 0.5080 0.151 Uiso 1 1 calc R . .
H34B H 0.9245 0.4606 0.4240 0.151 Uiso 1 1 calc R . .
C35 C 0.9243(8) 0.5655(11) 0.3616(15) 0.135(4) Uiso 1 1 d D . .
H35A H 0.9537 0.5647 0.3340 0.162 Uiso 1 1 calc R . .
H35B H 0.9032 0.5528 0.3011 0.162 Uiso 1 1 calc R . .
C36 C 0.9144(12) 0.6419(11) 0.404(3) 0.206(8) Uiso 1 1 d D . .
H36A H 0.9183 0.6773 0.3464 0.308 Uiso 1 1 calc R . .
H36B H 0.9341 0.6530 0.4668 0.308 Uiso 1 1 calc R . .
H36C H 0.8843 0.6437 0.4250 0.308 Uiso 1 1 calc R . .
C37 C 0.8487(4) 0.2114(6) 0.6874(8) 0.0525(16) Uiso 1 1 d D . .
H37A H 0.8553 0.1743 0.7436 0.063 Uiso 1 1 calc R . .
H37B H 0.8256 0.2431 0.7127 0.063 Uiso 1 1 calc R . .
C38 C 0.8899(4) 0.2566(7) 0.6714(10) 0.073(2) Uiso 1 1 d D . .
H38A H 0.9147 0.2237 0.6625 0.088 Uiso 1 1 calc R . .
H38B H 0.8854 0.2854 0.6040 0.088 Uiso 1 1 calc R . .
C39 C 0.9010(6) 0.3079(7) 0.7676(11) 0.104(3) Uiso 1 1 d D B .
H39A H 0.9264 0.3378 0.7510 0.125 Uiso 1 1 calc R . .
H39B H 0.8762 0.3407 0.7764 0.125 Uiso 1 1 calc R . .
C40 C 0.9114(6) 0.2674(11) 0.8746(12) 0.126(4) Uiso 1 1 d D . .
H40A H 0.8878 0.2328 0.8869 0.151 Uiso 1 1 calc R A 1
H40B H 0.9131 0.3023 0.9355 0.151 Uiso 1 1 calc R A 1
C41 C 0.9552(7) 0.2261(12) 0.8721(18) 0.135(4) Uiso 0.50 1 d PD B 1
H41A H 0.9532 0.1891 0.8142 0.162 Uiso 0.50 1 calc PR B 1
H41B H 0.9618 0.2016 0.9424 0.162 Uiso 0.50 1 calc PR B 1
C42 C 0.9918(10) 0.281(2) 0.850(6) 0.206(8) Uiso 0.50 1 d PD B 1
H42A H 1.0193 0.2554 0.8458 0.308 Uiso 0.50 1 calc PR B 1
H42B H 0.9944 0.3164 0.9092 0.308 Uiso 0.50 1 calc PR B 1
H42C H 0.9846 0.3061 0.7813 0.308 Uiso 0.50 1 calc PR B 1
C41' C 0.9552(7) 0.2261(12) 0.8721(18) 0.135(4) Uiso 0.50 1 d P B 2
H41C H 0.9790 0.2608 0.8621 0.162 Uiso 0.50 1 calc PR B 2
H41D H 0.9539 0.1922 0.8101 0.162 Uiso 0.50 1 calc PR B 2
C42' C 0.9645(16) 0.184(3) 0.980(3) 0.206(8) Uiso 0.50 1 d PD B 2
H42D H 0.9917 0.1566 0.9759 0.308 Uiso 0.50 1 calc PR B 2
H42E H 0.9406 0.1501 0.9901 0.308 Uiso 0.50 1 calc PR B 2
H42F H 0.9672 0.2176 1.0405 0.308 Uiso 0.50 1 calc PR B 2
C43 C 0.6964(4) -0.0717(6) 0.1191(8) 0.0525(16) Uiso 1 1 d D . .
H43A H 0.6663 -0.0528 0.1151 0.063 Uiso 1 1 calc R . .
H43B H 0.6964 -0.1183 0.1583 0.063 Uiso 1 1 calc R . .
C44 C 0.7104(5) -0.0850(7) 0.0024(9) 0.073(2) Uiso 1 1 d D . .
H44A H 0.7410 -0.1010 0.0050 0.088 Uiso 1 1 calc R . .
H44B H 0.7079 -0.0397 -0.0399 0.088 Uiso 1 1 calc R . .
C45 C 0.6807(6) -0.1437(9) -0.0529(12) 0.104(3) Uiso 1 1 d D . .
H45A H 0.6797 -0.1862 -0.0046 0.125 Uiso 1 1 calc R . .
H45B H 0.6509 -0.1247 -0.0648 0.125 Uiso 1 1 calc R . .
C46 C 0.6976(7) -0.1671(10) -0.1630(14) 0.126(4) Uiso 1 1 d D . .
H46A H 0.7272 -0.1875 -0.1508 0.151 Uiso 1 1 calc R . .
H46B H 0.6995 -0.1244 -0.2105 0.151 Uiso 1 1 calc R . .
C47 C 0.6672(7) -0.2244(10) -0.2201(15) 0.135(4) Uiso 1 1 d D . .
H47A H 0.6375 -0.2043 -0.2305 0.162 Uiso 1 1 calc R . .
H47B H 0.6776 -0.2353 -0.2926 0.162 Uiso 1 1 calc R . .
C48 C 0.6659(11) -0.2948(13) -0.153(3) 0.206(8) Uiso 1 1 d D . .
H48A H 0.6467 -0.3296 -0.1919 0.308 Uiso 1 1 calc R . .
H48B H 0.6551 -0.2843 -0.0822 0.308 Uiso 1 1 calc R . .
H48C H 0.6952 -0.3150 -0.1439 0.308 Uiso 1 1 calc R . .
C49 C 0.8380(4) -0.0238(6) 0.4079(10) 0.047(3) Uani 1 1 d . . .
C50 C 0.8783(4) -0.0321(7) 0.3654(11) 0.057(3) Uani 1 1 d . . .
H50A H 0.8888 0.0028 0.3172 0.069 Uiso 1 1 calc R . .
C51 C 0.9033(4) -0.0939(8) 0.3956(14) 0.074(4) Uani 1 1 d . . .
C52 C 0.8859(5) -0.1456(7) 0.4632(12) 0.063(4) Uani 1 1 d . . .
H52A H 0.9023 -0.1879 0.4804 0.076 Uiso 1 1 calc R . .
C53 C 0.8457(5) -0.1374(6) 0.5060(10) 0.056(3) Uani 1 1 d . . .
C54 C 0.8222(4) -0.0759(6) 0.4781(9) 0.043(3) Uani 1 1 d . . .
H54A H 0.7947 -0.0687 0.5070 0.052 Uiso 1 1 calc R . .
C55 C 0.8263(6) -0.1980(7) 0.5736(11) 0.075(4) Uani 1 1 d D . .
C56 C 0.8247(11) -0.2696(15) 0.512(3) 0.234(7) Uiso 1 1 d D . .
H56A H 0.8540 -0.2821 0.4911 0.351 Uiso 1 1 calc R . .
H56B H 0.8053 -0.2648 0.4462 0.351 Uiso 1 1 calc R . .
H56C H 0.8139 -0.3076 0.5580 0.351 Uiso 1 1 calc R . .
C57 C 0.8552(10) -0.2069(19) 0.677(2) 0.234(7) Uiso 1 1 d D . .
H57A H 0.8557 -0.1618 0.7182 0.351 Uiso 1 1 calc R . .
H57B H 0.8847 -0.2191 0.6583 0.351 Uiso 1 1 calc R . .
H57C H 0.8438 -0.2457 0.7208 0.351 Uiso 1 1 calc R . .
C58 C 0.7803(8) -0.1805(19) 0.603(3) 0.234(7) Uiso 1 1 d D . .
H58A H 0.7803 -0.1353 0.6438 0.351 Uiso 1 1 calc R . .
H58B H 0.7693 -0.2196 0.6468 0.351 Uiso 1 1 calc R . .
H58C H 0.7615 -0.1753 0.5360 0.351 Uiso 1 1 calc R . .
C59 C 0.9515(7) -0.1031(11) 0.380(3) 0.36(4) Uani 1 1 d D . .
C60 C 0.9813(14) -0.1203(18) 0.481(2) 0.234(7) Uiso 1 1 d D . .
H60A H 0.9816 -0.0792 0.5312 0.351 Uiso 1 1 calc R . .
H60B H 1.0108 -0.1293 0.4597 0.351 Uiso 1 1 calc R . .
H60C H 0.9705 -0.1631 0.5173 0.351 Uiso 1 1 calc R . .
C61 C 0.9529(13) -0.1705(16) 0.309(3) 0.234(7) Uiso 1 1 d D . .
H61A H 0.9354 -0.1626 0.2411 0.351 Uiso 1 1 calc R . .
H61B H 0.9413 -0.2116 0.3477 0.351 Uiso 1 1 calc R . .
H61C H 0.9830 -0.1805 0.2930 0.351 Uiso 1 1 calc R . .
C62 C 0.9713(12) -0.0393(15) 0.324(3) 0.234(7) Uiso 1 1 d D . .
H62A H 0.9544 -0.0288 0.2559 0.351 Uiso 1 1 calc R . .
H62B H 1.0013 -0.0509 0.3080 0.351 Uiso 1 1 calc R . .
H62C H 0.9712 0.0029 0.3715 0.351 Uiso 1 1 calc R . .
C63 C 0.6992(4) 0.4175(6) 0.1218(9) 0.043(3) Uani 1 1 d . . .
C64 C 0.6638(4) 0.4505(6) 0.1680(9) 0.041(3) Uani 1 1 d . . .
H64A H 0.6515 0.4292 0.2289 0.050 Uiso 1 1 calc R . .
C65 C 0.6469(4) 0.5143(6) 0.1246(9) 0.046(3) Uani 1 1 d . . .
C66 C 0.6670(4) 0.5468(6) 0.0362(9) 0.042(3) Uani 1 1 d . . .
H66A H 0.6563 0.5913 0.0074 0.051 Uiso 1 1 calc R . .
C67 C 0.7020(4) 0.5143(7) -0.0084(10) 0.052(3) Uani 1 1 d . . .
H67A H 0.7150 0.5356 -0.0684 0.063 Uiso 1 1 calc R . .
C68 C 0.7180(4) 0.4502(6) 0.0356(9) 0.047(3) Uani 1 1 d . . .
H68A H 0.7424 0.4282 0.0059 0.056 Uiso 1 1 calc R . .
C69 C 0.6104(4) 0.5501(7) 0.1672(9) 0.048(3) Uani 1 1 d . . .
C70 C 0.5804(4) 0.5816(6) 0.2046(10) 0.050(3) Uani 1 1 d . . .
C71 C 0.4907(4) 0.5897(7) 0.2220(10) 0.057(3) Uani 1 1 d . . .
C72 C 0.4530(5) 0.6162(8) 0.2695(13) 0.068(4) Uani 1 1 d . . .
H72A H 0.4551 0.6554 0.3190 0.082 Uiso 1 1 calc R . .
C73 C 0.4132(5) 0.5844(9) 0.2431(13) 0.074(4) Uani 1 1 d . . .
H73A H 0.3880 0.6016 0.2748 0.088 Uiso 1 1 calc R . .
C74 C 0.4103(6) 0.5291(10) 0.1725(12) 0.080(5) Uani 1 1 d . . .
H74A H 0.3829 0.5075 0.1544 0.096 Uiso 1 1 calc R . .
C75 C 0.4466(6) 0.5037(10) 0.1267(14) 0.086(5) Uani 1 1 d . . .
H75A H 0.4439 0.4644 0.0774 0.104 Uiso 1 1 calc R . .
C76 C 0.4869(5) 0.5339(8) 0.1503(12) 0.070(4) Uani 1 1 d . . .
H76A H 0.5116 0.5160 0.1170 0.084 Uiso 1 1 calc R . .
C77 C 0.5505(4) 0.6301(8) 0.3978(12) 0.059(3) Uani 1 1 d . . .
C78 C 0.5479(5) 0.5675(9) 0.4502(12) 0.072(4) Uani 1 1 d . . .
H78A H 0.5404 0.5252 0.4098 0.087 Uiso 1 1 calc R . .
C79 C 0.5559(6) 0.5620(13) 0.5628(15) 0.095(6) Uani 1 1 d . . .
H79A H 0.5544 0.5172 0.5997 0.114 Uiso 1 1 calc R . .
C80 C 0.5661(6) 0.6255(16) 0.6171(16) 0.096(6) Uani 1 1 d . . .
H80A H 0.5709 0.6234 0.6938 0.115 Uiso 1 1 calc R . .
C81 C 0.5695(6) 0.6884(14) 0.5701(18) 0.102(6) Uani 1 1 d . . .
H81A H 0.5783 0.7300 0.6108 0.123 Uiso 1 1 calc R . .
C82 C 0.5600(5) 0.6924(10) 0.4578(14) 0.082(5) Uani 1 1 d . . .
H82A H 0.5599 0.7379 0.4223 0.098 Uiso 1 1 calc R . .
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
N2 Ni1 N1 87.6(3) . . ?
N2 Ni1 N3 92.7(4) . . ?
N1 Ni1 N3 179.7(4) . . ?
N2 Ni1 N4 178.5(4) . . ?
N1 Ni1 N4 92.9(3) . . ?
N3 Ni1 N4 86.8(4) . . ?
C70 P1 C71 102.5(6) . . ?
C70 P1 C77 100.3(6) . . ?
C71 P1 C77 102.4(6) . . ?
C4 N1 C1 103.6(8) . . ?
C4 N1 Ni1 130.8(7) . . ?
C1 N1 Ni1 125.5(7) . . ?
C6 N2 C9 104.1(9) . . ?
C6 N2 Ni1 129.8(7) . . ?
C9 N2 Ni1 126.0(7) . . ?
C11 N3 C14 105.6(9) . . ?
C11 N3 Ni1 124.0(7) . . ?
C14 N3 Ni1 130.3(7) . . ?
C16 N4 C19 105.1(8) . . ?
C16 N4 Ni1 130.9(7) . . ?
C19 N4 Ni1 124.0(7) . . ?
C20 C1 N1 124.6(10) . . ?
C20 C1 C2 123.3(10) . . ?
N1 C1 C2 112.0(9) . . ?
C3 C2 C1 106.3(9) . . ?
C3 C2 C25 126.0(11) . . ?
C1 C2 C25 127.7(11) . . ?
C2 C3 C4 106.7(10) . . ?
C2 C3 C21 121.7(11) . . ?
C4 C3 C21 131.5(11) . . ?
N1 C4 C5 123.2(9) . . ?
N1 C4 C3 111.3(9) . . ?
C5 C4 C3 125.4(10) . . ?
C6 C5 C4 121.4(10) . . ?
C6 C5 C63 119.1(10) . . ?
C4 C5 C63 119.1(9) . . ?
N2 C6 C5 125.1(10) . . ?
N2 C6 C7 109.6(9) . . ?
C5 C6 C7 125.1(10) . . ?
C8 C7 C22 126.1(10) . . ?
C8 C7 C6 105.7(9) . . ?
C22 C7 C6 127.9(10) . . ?
C7 C8 C9 107.9(9) . . ?
C7 C8 C31 127.2(10) . . ?
C9 C8 C31 124.5(10) . . ?
N2 C9 C10 123.4(10) . . ?
N2 C9 C8 112.3(9) . . ?
C10 C9 C8 123.9(10) . . ?
C11 C10 C9 125.3(10) . . ?
C10 C11 N3 125.5(10) . . ?
C10 C11 C12 123.9(10) . . ?
N3 C11 C12 109.6(9) . . ?
C13 C12 C11 108.1(9) . . ?
C13 C12 C37 130.9(11) . . ?
C11 C12 C37 120.9(10) . . ?
C12 C13 C14 107.3(10) . . ?
C12 C13 C23 122.7(10) . . ?
C14 C13 C23 129.9(11) . . ?
N3 C14 C15 123.7(10) . . ?
N3 C14 C13 109.1(9) . . ?
C15 C14 C13 126.3(10) . . ?
C14 C15 C16 121.9(10) . . ?
C14 C15 C49 118.4(10) . . ?
C16 C15 C49 119.4(10) . . ?
N4 C16 C15 123.7(10) . . ?
N4 C16 C17 110.8(9) . . ?
C15 C16 C17 125.1(10) . . ?
C18 C17 C16 105.7(9) . . ?
C18 C17 C24 123.0(11) . . ?
C16 C17 C24 131.2(11) . . ?
C17 C18 C19 107.7(9) . . ?
C17 C18 C43 127.2(10) . . ?
C19 C18 C43 125.1(10) . . ?
C20 C19 N4 125.8(10) . . ?
C20 C19 C18 123.0(10) . . ?
N4 C19 C18 110.4(9) . . ?
C19 C20 C1 124.8(11) . . ?
C26 C25 C2 109.5(8) . . ?
C25 C26 C27 110.6(10) . . ?
C28 C27 C26 103.5(11) . . ?
C27 C28 C29 106.8(11) . . ?
C30 C29 C28 109.4(13) . . ?
C32 C31 C8 110.3(9) . . ?
C31 C32 C33 118.2(10) . . ?
C32 C33 C34 107.6(11) . . ?
C35 C34 C33 113.4(12) . . ?
C36 C35 C34 110.0(13) . . ?
C12 C37 C38 110.8(8) . . ?
C39 C38 C37 112.4(10) . . ?
C40 C39 C38 112.7(11) . . ?
C39 C40 C41 111.0(12) . . ?
C40 C41 C42 108.8(14) . . ?
C18 C43 C44 113.2(8) . . ?
C43 C44 C45 109.3(9) . . ?
C46 C45 C44 111.2(10) . . ?
C45 C46 C47 111.3(12) . . ?
C48 C47 C46 111.7(13) . . ?
C50 C49 C54 120.8(11) . . ?
C50 C49 C15 119.3(11) . . ?
C54 C49 C15 119.9(11) . . ?
C49 C50 C51 118.5(12) . . ?
C52 C51 C50 119.1(13) . . ?
C52 C51 C59 114.5(15) . . ?
C50 C51 C59 125.3(15) . . ?
C53 C52 C51 122.5(12) . . ?
C54 C53 C52 117.5(12) . . ?
C54 C53 C55 121.4(13) . . ?
C52 C53 C55 120.9(12) . . ?
C53 C54 C49 121.5(12) . . ?
C57 C55 C58 109.4(13) . . ?
C57 C55 C56 108.9(13) . . ?
C58 C55 C56 107.5(13) . . ?
C57 C55 C53 108.0(18) . . ?
C58 C55 C53 111.8(17) . . ?
C56 C55 C53 111.2(17) . . ?
C62 C59 C51 113(2) . . ?
C62 C59 C61 110.5(14) . . ?
C51 C59 C61 103(2) . . ?
C62 C59 C60 106.9(13) . . ?
C51 C59 C60 117(3) . . ?
C61 C59 C60 105.0(13) . . ?
C68 C63 C64 119.8(10) . . ?
C68 C63 C5 122.0(10) . . ?
C64 C63 C5 118.3(10) . . ?
C65 C64 C63 119.8(11) . . ?
C64 C65 C66 119.0(10) . . ?
C64 C65 C69 122.5(11) . . ?
C66 C65 C69 118.5(10) . . ?
C67 C66 C65 120.8(10) . . ?
C66 C67 C68 119.1(11) . . ?
C63 C68 C67 121.5(11) . . ?
C70 C69 C65 178.2(14) . . ?
C69 C70 P1 170.2(11) . . ?
C76 C71 C72 119.4(13) . . ?
C76 C71 P1 123.5(11) . . ?
C72 C71 P1 116.8(11) . . ?
C73 C72 C71 119.6(15) . . ?
C74 C73 C72 120.0(15) . . ?
C73 C74 C75 120.5(16) . . ?
C74 C75 C76 121.5(16) . . ?
C71 C76 C75 119.0(15) . . ?
C78 C77 C82 118.7(14) . . ?
C78 C77 P1 124.1(11) . . ?
C82 C77 P1 117.1(12) . . ?
C77 C78 C79 122.2(16) . . ?
C80 C79 C78 116.1(18) . . ?
C81 C80 C79 124.5(19) . . ?
C80 C81 C82 117.8(18) . . ?
C77 C82 C81 120.5(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 1.923(9) . ?
Ni1 N1 1.937(9) . ?
Ni1 N3 1.948(9) . ?
Ni1 N4 1.955(8) . ?
P1 C70 1.755(14) . ?
P1 C71 1.828(15) . ?
P1 C77 1.841(14) . ?
N1 C4 1.386(14) . ?
N1 C1 1.393(14) . ?
N2 C6 1.374(14) . ?
N2 C9 1.388(14) . ?
N3 C11 1.383(14) . ?
N3 C14 1.393(13) . ?
N4 C16 1.371(13) . ?
N4 C19 1.392(13) . ?
C1 C20 1.387(16) . ?
C1 C2 1.445(16) . ?
C2 C3 1.360(16) . ?
C2 C25 1.571(9) . ?
C3 C4 1.458(16) . ?
C3 C21 1.503(17) . ?
C4 C5 1.405(15) . ?
C5 C6 1.385(16) . ?
C5 C63 1.505(15) . ?
C6 C7 1.505(15) . ?
C7 C8 1.333(15) . ?
C7 C22 1.502(16) . ?
C8 C9 1.417(15) . ?
C8 C31 1.546(9) . ?
C9 C10 1.399(16) . ?
C10 C11 1.347(15) . ?
C11 C12 1.441(15) . ?
C12 C13 1.329(16) . ?
C12 C37 1.537(9) . ?
C13 C14 1.454(16) . ?
C13 C23 1.529(17) . ?
C14 C15 1.396(16) . ?
C15 C16 1.406(16) . ?
C15 C49 1.487(15) . ?
C16 C17 1.443(15) . ?
C17 C18 1.368(16) . ?
C17 C24 1.501(16) . ?
C18 C19 1.413(15) . ?
C18 C43 1.539(9) . ?
C19 C20 1.360(16) . ?
C25 C26 1.536(10) . ?
C26 C27 1.546(10) . ?
C27 C28 1.537(10) . ?
C28 C29 1.580(10) . ?
C29 C30 1.541(11) . ?
C31 C32 1.530(9) . ?
C32 C33 1.537(10) . ?
C33 C34 1.564(10) . ?
C34 C35 1.549(10) . ?
C35 C36 1.547(11) . ?
C37 C38 1.545(10) . ?
C38 C39 1.543(10) . ?
C39 C40 1.536(10) . ?
C40 C41 1.555(10) . ?
C41 C42 1.558(11) . ?
C43 C44 1.549(9) . ?
C44 C45 1.553(10) . ?
C45 C46 1.547(10) . ?
C46 C47 1.556(10) . ?
C47 C48 1.546(11) . ?
C49 C50 1.387(18) . ?
C49 C54 1.405(16) . ?
C50 C51 1.418(18) . ?
C51 C52 1.40(2) . ?
C51 C59 1.52(2) . ?
C52 C53 1.39(2) . ?
C53 C54 1.384(17) . ?
C53 C55 1.541(19) . ?
C55 C57 1.518(18) . ?
C55 C58 1.523(18) . ?
C55 C56 1.532(18) . ?
C59 C62 1.518(18) . ?
C59 C61 1.525(18) . ?
C59 C60 1.542(18) . ?
C63 C68 1.383(16) . ?
C63 C64 1.405(16) . ?
C64 C65 1.388(15) . ?
C65 C66 1.423(16) . ?
C65 C69 1.435(17) . ?
C66 C67 1.382(17) . ?
C67 C68 1.384(16) . ?
C69 C70 1.211(17) . ?
C71 C76 1.363(19) . ?
C71 C72 1.42(2) . ?
C72 C73 1.38(2) . ?
C73 C74 1.34(2) . ?
C74 C75 1.37(2) . ?
C75 C76 1.38(2) . ?
C77 C78 1.33(2) . ?
C77 C82 1.39(2) . ?
C78 C79 1.40(2) . ?
C79 C80 1.38(3) . ?
C80 C81 1.31(3) . ?
C81 C82 1.40(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ni1 N1 C4 11.0(10) . . . . ?
N4 Ni1 N1 C4 -167.5(10) . . . . ?
N2 Ni1 N1 C1 -172.6(9) . . . . ?
N4 Ni1 N1 C1 8.9(9) . . . . ?
N1 Ni1 N2 C6 -15.8(9) . . . . ?
N3 Ni1 N2 C6 164.2(9) . . . . ?
N1 Ni1 N2 C9 169.6(9) . . . . ?
N3 Ni1 N2 C9 -10.4(9) . . . . ?
N2 Ni1 N3 C11 17.8(9) . . . . ?
N4 Ni1 N3 C11 -163.6(9) . . . . ?
N2 Ni1 N3 C14 -162.8(9) . . . . ?
N4 Ni1 N3 C14 15.7(9) . . . . ?
N1 Ni1 N4 C16 164.2(10) . . . . ?
N3 Ni1 N4 C16 -15.8(10) . . . . ?
N1 Ni1 N4 C19 -15.3(9) . . . . ?
N3 Ni1 N4 C19 164.7(9) . . . . ?
C4 N1 C1 C20 179.4(12) . . . . ?
Ni1 N1 C1 C20 2.3(17) . . . . ?
C4 N1 C1 C2 3.2(13) . . . . ?
Ni1 N1 C1 C2 -174.0(8) . . . . ?
C20 C1 C2 C3 -178.9(12) . . . . ?
N1 C1 C2 C3 -2.6(14) . . . . ?
C20 C1 C2 C25 -1(2) . . . . ?
N1 C1 C2 C25 175.4(10) . . . . ?
C1 C2 C3 C4 0.8(14) . . . . ?
C25 C2 C3 C4 -177.2(10) . . . . ?
C1 C2 C3 C21 177.3(12) . . . . ?
C25 C2 C3 C21 -1(2) . . . . ?
C1 N1 C4 C5 177.9(11) . . . . ?
Ni1 N1 C4 C5 -5.1(17) . . . . ?
C1 N1 C4 C3 -2.6(13) . . . . ?
Ni1 N1 C4 C3 174.3(8) . . . . ?
C2 C3 C4 N1 1.2(14) . . . . ?
C21 C3 C4 N1 -174.9(13) . . . . ?
C2 C3 C4 C5 -179.4(11) . . . . ?
C21 C3 C4 C5 5(2) . . . . ?
N1 C4 C5 C6 -1.5(17) . . . . ?
C3 C4 C5 C6 179.2(11) . . . . ?
N1 C4 C5 C63 -174.1(10) . . . . ?
C3 C4 C5 C63 6.5(18) . . . . ?
C9 N2 C6 C5 -169.2(10) . . . . ?
Ni1 N2 C6 C5 15.3(16) . . . . ?
C9 N2 C6 C7 6.4(11) . . . . ?
Ni1 N2 C6 C7 -169.2(7) . . . . ?
C4 C5 C6 N2 -3.5(17) . . . . ?
C63 C5 C6 N2 169.1(10) . . . . ?
C4 C5 C6 C7 -178.4(10) . . . . ?
C63 C5 C6 C7 -5.7(16) . . . . ?
N2 C6 C7 C8 -6.2(12) . . . . ?
C5 C6 C7 C8 169.3(11) . . . . ?
N2 C6 C7 C22 167.9(11) . . . . ?
C5 C6 C7 C22 -16.6(18) . . . . ?
C22 C7 C8 C9 -171.1(11) . . . . ?
C6 C7 C8 C9 3.2(12) . . . . ?
C22 C7 C8 C31 2.0(19) . . . . ?
C6 C7 C8 C31 176.2(10) . . . . ?
C6 N2 C9 C10 -178.1(10) . . . . ?
Ni1 N2 C9 C10 -2.3(15) . . . . ?
C6 N2 C9 C8 -4.6(12) . . . . ?
Ni1 N2 C9 C8 171.2(7) . . . . ?
C7 C8 C9 N2 0.7(13) . . . . ?
C31 C8 C9 N2 -172.6(9) . . . . ?
C7 C8 C9 C10 174.2(11) . . . . ?
C31 C8 C9 C10 0.9(17) . . . . ?
N2 C9 C10 C11 13.3(18) . . . . ?
C8 C9 C10 C11 -159.5(12) . . . . ?
C9 C10 C11 N3 -4.7(19) . . . . ?
C9 C10 C11 C12 163.0(11) . . . . ?
C14 N3 C11 C10 166.9(11) . . . . ?
Ni1 N3 C11 C10 -13.6(15) . . . . ?
C14 N3 C11 C12 -2.3(11) . . . . ?
Ni1 N3 C11 C12 177.2(7) . . . . ?
C10 C11 C12 C13 -165.8(11) . . . . ?
N3 C11 C12 C13 3.5(13) . . . . ?
C10 C11 C12 C37 12.1(16) . . . . ?
N3 C11 C12 C37 -178.5(9) . . . . ?
C11 C12 C13 C14 -3.1(12) . . . . ?
C37 C12 C13 C14 179.2(10) . . . . ?
C11 C12 C13 C23 175.3(11) . . . . ?
C37 C12 C13 C23 -2.4(19) . . . . ?
C11 N3 C14 C15 170.7(10) . . . . ?
Ni1 N3 C14 C15 -8.7(15) . . . . ?
C11 N3 C14 C13 0.3(11) . . . . ?
Ni1 N3 C14 C13 -179.1(7) . . . . ?
C12 C13 C14 N3 1.8(13) . . . . ?
C23 C13 C14 N3 -176.5(12) . . . . ?
C12 C13 C14 C15 -168.2(11) . . . . ?
C23 C13 C14 C15 13(2) . . . . ?
N3 C14 C15 C16 -5.7(17) . . . . ?
C13 C14 C15 C16 163.0(11) . . . . ?
N3 C14 C15 C49 -179.1(10) . . . . ?
C13 C14 C15 C49 -10.4(17) . . . . ?
C19 N4 C16 C15 -171.8(11) . . . . ?
Ni1 N4 C16 C15 8.6(17) . . . . ?
C19 N4 C16 C17 1.4(12) . . . . ?
Ni1 N4 C16 C17 -178.2(8) . . . . ?
C14 C15 C16 N4 5.8(18) . . . . ?
C49 C15 C16 N4 179.1(10) . . . . ?
C14 C15 C16 C17 -166.4(11) . . . . ?
C49 C15 C16 C17 6.9(18) . . . . ?
N4 C16 C17 C18 -4.2(13) . . . . ?
C15 C16 C17 C18 168.8(11) . . . . ?
N4 C16 C17 C24 173.0(12) . . . . ?
C15 C16 C17 C24 -14(2) . . . . ?
C16 C17 C18 C19 5.2(13) . . . . ?
C24 C17 C18 C19 -172.3(12) . . . . ?
C16 C17 C18 C43 -176.2(10) . . . . ?
C24 C17 C18 C43 6.3(19) . . . . ?
C16 N4 C19 C20 -167.8(12) . . . . ?
Ni1 N4 C19 C20 11.9(16) . . . . ?
C16 N4 C19 C18 2.0(12) . . . . ?
Ni1 N4 C19 C18 -178.4(7) . . . . ?
C17 C18 C19 C20 165.4(11) . . . . ?
C43 C18 C19 C20 -13.2(18) . . . . ?
C17 C18 C19 N4 -4.7(13) . . . . ?
C43 C18 C19 N4 176.7(10) . . . . ?
N4 C19 C20 C1 4(2) . . . . ?
C18 C19 C20 C1 -164.7(12) . . . . ?
N1 C1 C20 C19 -12(2) . . . . ?
C2 C1 C20 C19 164.3(12) . . . . ?
C3 C2 C25 C26 -93.9(15) . . . . ?
C1 C2 C25 C26 88.6(15) . . . . ?
C2 C25 C26 C27 175.4(11) . . . . ?
C25 C26 C27 C28 -61.2(18) . . . . ?
C26 C27 C28 C29 -164.9(14) . . . . ?
C27 C28 C29 C30 -120(2) . . . . ?
C7 C8 C31 C32 -92.1(15) . . . . ?
C9 C8 C31 C32 79.8(14) . . . . ?
C8 C31 C32 C33 149.1(13) . . . . ?
C31 C32 C33 C34 -161.1(13) . . . . ?
C32 C33 C34 C35 109.9(17) . . . . ?
C33 C34 C35 C36 52(3) . . . . ?
C13 C12 C37 C38 90.3(15) . . . . ?
C11 C12 C37 C38 -87.2(13) . . . . ?
C12 C37 C38 C39 166.9(11) . . . . ?
C37 C38 C39 C40 62.6(17) . . . . ?
C38 C39 C40 C41 69(2) . . . . ?
C39 C40 C41 C42 58(4) . . . . ?
C17 C18 C43 C44 -86.0(15) . . . . ?
C19 C18 C43 C44 92.3(14) . . . . ?
C18 C43 C44 C45 175.6(12) . . . . ?
C43 C44 C45 C46 -171.5(15) . . . . ?
C44 C45 C46 C47 -178.3(15) . . . . ?
C45 C46 C47 C48 -63(3) . . . . ?
C14 C15 C49 C50 -88.2(14) . . . . ?
C16 C15 C49 C50 98.2(14) . . . . ?
C14 C15 C49 C54 93.3(13) . . . . ?
C16 C15 C49 C54 -80.3(14) . . . . ?
C54 C49 C50 C51 -0.8(19) . . . . ?
C15 C49 C50 C51 -179.3(12) . . . . ?
C49 C50 C51 C52 3(2) . . . . ?
C49 C50 C51 C59 -164.6(18) . . . . ?
C50 C51 C52 C53 -3(2) . . . . ?
C59 C51 C52 C53 165.7(17) . . . . ?
C51 C52 C53 C54 1(2) . . . . ?
C51 C52 C53 C55 175.7(14) . . . . ?
C52 C53 C54 C49 0.8(18) . . . . ?
C55 C53 C54 C49 -173.8(11) . . . . ?
C50 C49 C54 C53 -0.9(18) . . . . ?
C15 C49 C54 C53 177.5(11) . . . . ?
C54 C53 C55 C57 -120.3(16) . . . . ?
C52 C53 C55 C57 65.3(18) . . . . ?
C54 C53 C55 C58 0.1(19) . . . . ?
C52 C53 C55 C58 -174.3(16) . . . . ?
C54 C53 C55 C56 120.3(16) . . . . ?
C52 C53 C55 C56 -54.1(19) . . . . ?
C52 C51 C59 C62 -169.3(17) . . . . ?
C50 C51 C59 C62 -2(3) . . . . ?
C52 C51 C59 C61 71(2) . . . . ?
C50 C51 C59 C61 -121.3(19) . . . . ?
C52 C51 C59 C60 -44(2) . . . . ?
C50 C51 C59 C60 124(2) . . . . ?
C6 C5 C63 C68 98.7(13) . . . . ?
C4 C5 C63 C68 -88.5(15) . . . . ?
C6 C5 C63 C64 -79.1(14) . . . . ?
C4 C5 C63 C64 93.7(13) . . . . ?
C68 C63 C64 C65 2.3(17) . . . . ?
C5 C63 C64 C65 -179.9(10) . . . . ?
C63 C64 C65 C66 -2.5(17) . . . . ?
C63 C64 C65 C69 179.1(11) . . . . ?
C64 C65 C66 C67 2.1(17) . . . . ?
C69 C65 C66 C67 -179.5(11) . . . . ?
C65 C66 C67 C68 -1.4(18) . . . . ?
C64 C63 C68 C67 -1.6(18) . . . . ?
C5 C63 C68 C67 -179.3(11) . . . . ?
C66 C67 C68 C63 1.1(19) . . . . ?
C70 P1 C71 C76 -19.7(13) . . . . ?
C77 P1 C71 C76 -123.4(12) . . . . ?
C70 P1 C71 C72 167.6(10) . . . . ?
C77 P1 C71 C72 63.9(11) . . . . ?
C76 C71 C72 C73 1(2) . . . . ?
P1 C71 C72 C73 173.8(10) . . . . ?
C71 C72 C73 C74 0(2) . . . . ?
C72 C73 C74 C75 0(2) . . . . ?
C73 C74 C75 C76 0(3) . . . . ?
C72 C71 C76 C75 -1(2) . . . . ?
P1 C71 C76 C75 -173.5(12) . . . . ?
C74 C75 C76 C71 1(2) . . . . ?
C70 P1 C77 C78 -58.7(14) . . . . ?
C71 P1 C77 C78 46.7(14) . . . . ?
C70 P1 C77 C82 123.0(12) . . . . ?
C71 P1 C77 C82 -131.6(12) . . . . ?
C82 C77 C78 C79 -2(2) . . . . ?
P1 C77 C78 C79 179.4(13) . . . . ?
C77 C78 C79 C80 1(2) . . . . ?
C78 C79 C80 C81 -2(3) . . . . ?
C79 C80 C81 C82 4(3) . . . . ?
C78 C77 C82 C81 4(2) . . . . ?
P1 C77 C82 C81 -177.2(13) . . . . ?
C80 C81 C82 C77 -5(3) . . . . ?
