#------------------------------------------------------------------------------
#$Date: 2022-03-03 22:24:02 +0200 (Thu, 03 Mar 2022) $
#$Revision: 273245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/93/4519335.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_4519335
loop_
_publ_author_name
'Gunasekara, Thilina'
'Tong, Yicheng'
'Speelman, Amy L.'
'Erickson, Jeremy D.'
'Appel, Aaron M.'
'Hall, Michael B.'
'Wiedner, Eric S.'
_publ_section_title
;
 Role of High-Spin Species and Pendant Amines in Electrocatalytic Alcohol
 Oxidation by a Nickel Phosphine Complex
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              2729
_journal_page_last               2740
_journal_paper_doi               10.1021/acscatal.1c05509
_journal_year                    2022
_chemical_formula_moiety
'0.75(C31 H56 N2 Ni P2), 0.25(C31 H55 N2 Ni P2), 2(B F4), 0.5(C2 H3 N)'
_chemical_formula_sum            'C32 H57.25 B2 F8 N2.5 Ni P2'
_chemical_formula_weight         771.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-11-18
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                106.291(4)
_cell_angle_beta                 97.137(3)
_cell_angle_gamma                92.346(3)
_cell_formula_units_Z            8
_cell_length_a                   12.1730(11)
_cell_length_b                   20.1578(16)
_cell_length_c                   33.802(3)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    107(2)
_cell_measurement_theta_max      26.497
_cell_measurement_theta_min      2.253
_cell_volume                     7874.6(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      107.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0572
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            420364
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.869
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1460 before and 0.0800 after correction. The Ratio of minimum to maximum transmission is 0.8527. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             3254
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.395
_exptl_crystal_size_min          0.352
_refine_diff_density_max         2.015
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1742
_refine_ls_number_reflns         31000
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.1166
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+123.3470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2648
_refine_ls_wR_factor_ref         0.2654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29998
_reflns_number_total             31000
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c05509_si_002.cif
_cod_data_source_block           jdeals05f_a
_cod_original_formula_sum        'C32 H57.25 B2 F8 N2.50 Ni P2'
_cod_database_code               4519335
_shelx_shelxl_version_number     2018/3
_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_max   0.807
_shelx_estimated_absorpt_t_min   0.785
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C021-C04I \\sim C021-C0AA
 with sigma of 0.02
 C04I-C04L \\sim C0AA-C04L
 with sigma of 0.02
 C036-C052 \\sim C036-C0
 with sigma of 0.02
 C03S-C052 \\sim C03S-C0
 with sigma of 0.02
 F04D-B04R \\sim F04E-B04R
 with sigma of 0.02
 F04Q-B04R \\sim F04R-B04R
 with sigma of 0.02
 B04R-F04U \\sim B04R-F04V
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(H02T)=Sof(H02U)=1-FVAR(1)
 Sof(H02R)=Sof(H02S)=FVAR(1)
 Fixed Sof: H03F(0.66667) H03G(0.66667) H03H(0.33333) H03I(0.33333)
 H03T(0.66667) H03U(0.66667) H03V(0.33333) H03W(0.33333) F04D(0.66667)
 H04G(0.5) C04I(0.75) H04K(0.75) H04L(0.75) H04O(0.75) H04P(0.75) H04Q(0.25)
 H04R(0.25) H04S(0.5) F04Q(0.66667) F04U(0.66667) C052(0.66667) H05A(0.66667)
 H05B(0.66667) C0AA(0.25) H0AA(0.25) H0AB(0.25) C0(0.33333) H0A(0.33333)
 H0B(0.33333) F04R(0.33333) F04V(0.33333) F04E(0.33333)
5.a Ternary CH refined with riding coordinates:
 C017(H017), C01F(H01G), C01H(H01J), C01M(H01), C01N(H01N), C01P(H30),
 C01S(H01S), C01X(H01X), C01Z(H01Z), C026(H026), C02A(H13), C02D(H34),
 C02F(H35), C02I(H02I), C02M(H02Z), C03L(H6)
5.b Secondary CH2 refined with riding coordinates:
 C019(H01A,H01B), C01D(H01H,H01I), C01I(H01V,H01W), C01J(H01C,H01D), C01K(H01Y,
 H), C01L(H01K,H01L), C01O(H01M,H01O), C01U(H31,HA), C01V(H01E,H01F), C01W(H01T,
 H01U), C020(H10,HB), C021(H02R,H02S), C021(H02T,H02U), C022(H02A,H02B),
 C023(H02C,H02D), C024(H11,HC), C025(H02V,H02W), C028(H12,HD), C029(H32,HE),
 C02B(H33,HF), C02C(H14,HG), C02E(H02X,H02Y), C02G(H15,HH), C02H(H02E,H02F),
 C02J(H02G,H02H), C02K(H36,HI), C02L(H02J,H02K), C02N(H37,HJ), C02O(H16,HK),
 C02P(H38,HL), C02Q(H39,HM), C02R(H02,HN), C02S(H02L,H02M), C02T(H40,HO),
 C02U(H1,HP), C02V(H41,HQ), C02W(H02N,H02O), C02X(H42,HR), C02Y(H02P,H02Q),
 C02Z(H2,HS), C030(H43,HT), C033(H03D,H03E), C034(H44,HU), C036(H03F,H03G),
 C036(H03H,H03I), C037(H03,HX), C038(H03J,H03K), C03A(H45,HY), C03C(H3,H57),
 C03D(H18,H58), C03E(H4,H59), C03F(H46,H60), C03G(H03L,H03M), C03H(H47,H61),
 C03I(H5,H62), C03J(H48,H63), C03K(H19,H64), C03M(H20,H65), C03N(H03N,H03O),
 C03O(H49,H66), C03P(H03P,H03Q), C03Q(H03R,H03S), C03R(H7,H67), C03S(H03T,H03U),
  C03S(H03V,H03W), C03T(H50,H68), C03U(H8,H69), C03V(H51,H70), C03W(H21,H71),
 C03X(H9,H72), C03Y(H03X,H03Y), C03Z(H22,H73), C040(H04,H74), C041(H04E,H04F),
 C042(H04A,H04B), C043(H52,H75), C046(H23,H76), C047(H24,H77), C048(H25,H78),
 C049(H26,H79), C04A(H27,H80), C04B(H28,H81), C04C(H29,H82), C04E(H04G,H04H),
 C04F(H04I,H04J), C04G(H53,H83), C04I(H04K,H04L), C04J(H04M,H04N), C04L(H04O,
 H04P), C04L(H04Q,H04R), C04M(H04S,H04T), C04N(H04U,H04V), C04O(H04C,H04D),
 C04P(H04W,H04X), C04X(H04Z,H88), C052(H05A,H05B), C0AA(H0AA,H0AB), C0(H0A,H0B)
5.c Idealised Me refined as rotating group:
 C01Q(H01P,H01Q,H01R), C031(H03A,H03B,H03C), C035(H03Z,HV,HW), C03B(H17,HZ,
 H56), C04S(H54,H84,H85), C04T(H04Y,H86,H87), C04Y(H55,H89,H90), C055(H05C,H05D,
 H05E), C05D(H05F,H05G,H05H), C05G(H05I,H05J,H05K)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 122 electrons were 
found in a volume of 474Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.313[C2H3N], 0.375[C2H3N] per Asymmetric Unit 
which account for 121 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.31597(7) 0.77585(4) 0.89254(3) 0.01510(19) Uani 1 1 d . . . . .
Ni02 Ni 0.33813(7) 0.24087(4) 0.89847(3) 0.01540(19) Uani 1 1 d . . . . .
Ni03 Ni 0.40286(7) 0.86838(5) 0.59823(3) 0.01759(19) Uani 1 1 d . . . . .
Ni04 Ni 0.42158(7) 0.34744(5) 0.61069(3) 0.0180(2) Uani 1 1 d . . . . .
P005 P 0.41841(14) 0.69774(9) 0.85941(5) 0.0154(3) Uani 1 1 d . . . . .
P006 P 0.57649(15) 0.39409(9) 0.65046(5) 0.0178(4) Uani 1 1 d . . . . .
P007 P 0.15812(14) 0.72806(9) 0.85556(5) 0.0165(3) Uani 1 1 d . . . . .
P008 P 0.53125(15) 0.82155(9) 0.62996(5) 0.0171(3) Uani 1 1 d . . . . .
P009 P 0.31472(15) 0.42327(9) 0.64324(5) 0.0175(4) Uani 1 1 d . . . . .
P00A P 0.45868(15) 0.24777(9) 0.85705(6) 0.0184(4) Uani 1 1 d . . . . .
P00B P 0.20277(15) 0.28100(9) 0.86529(6) 0.0186(4) Uani 1 1 d . . . . .
P00C P 0.27518(16) 0.85637(10) 0.63655(6) 0.0222(4) Uani 1 1 d . . . . .
F00D F 0.8424(4) 0.1733(3) 0.97071(19) 0.0457(14) Uani 1 1 d . . . . .
F00E F 0.1490(4) 0.0772(3) 0.04872(16) 0.0397(12) Uani 1 1 d . . . . .
F00F F 0.7599(5) 0.2702(3) 0.96762(18) 0.0503(14) Uani 1 1 d . . . . .
F00G F 0.3436(5) 0.1019(3) 0.97549(19) 0.0467(14) Uani 1 1 d . . . . .
F00H F 0.7393(5) 0.1771(3) 0.91056(18) 0.0494(14) Uani 1 1 d . . . . .
F00I F -0.1782(4) 0.8952(3) 0.57489(19) 0.0497(15) Uani 1 1 d . . . . .
F00J F 0.3581(5) -0.0129(3) 0.9601(2) 0.0486(14) Uani 1 1 d . . . . .
F00K F 0.1835(5) 0.7342(3) 0.3959(2) 0.0568(16) Uani 1 1 d . . . . .
F00L F 0.1211(5) 0.8008(3) 0.4522(2) 0.0579(17) Uani 1 1 d . . . . .
F00M F 0.4970(6) 0.4691(3) 0.84319(17) 0.0623(18) Uani 1 1 d . . . . .
N00N N 0.5121(5) 0.9049(3) 0.57181(19) 0.0231(13) Uani 1 1 d . . . . .
F00O F -0.0971(5) 0.9746(4) 0.5491(2) 0.0569(17) Uani 1 1 d . . . . .
N00P N 0.2946(5) 0.2898(3) 0.5797(2) 0.0243(13) Uani 1 1 d . . . . .
F00Q F 0.3807(5) 0.1305(3) 0.5338(2) 0.0529(15) Uani 1 1 d . . . . .
N00R N 0.2313(4) 0.8384(3) 0.92782(17) 0.0157(11) Uani 1 1 d . . . . .
F00S F 0.5513(6) 0.3994(3) 0.7855(2) 0.065(2) Uani 1 1 d . . . . .
F00T F 0.1581(6) 0.7172(3) 0.71653(19) 0.0570(17) Uani 1 1 d . . . . .
N00U N 0.4534(5) 0.2125(3) 0.93182(17) 0.0172(12) Uani 1 1 d . . . . .
F00V F 0.9062(5) 0.2386(3) 0.9322(2) 0.0539(15) Uani 1 1 d . . . . .
F00W F 0.1977(7) 0.6414(3) 0.65811(17) 0.0656(19) Uani 1 1 d . . . . .
F00X F -0.0150(6) 0.8774(4) 0.5519(2) 0.0631(18) Uani 1 1 d . . . . .
F00Y F 0.1817(8) 0.6952(4) 0.4509(2) 0.079(2) Uani 1 1 d . . . . .
N00Z N 0.2904(5) 0.8980(3) 0.5640(2) 0.0250(14) Uani 1 1 d . . . . .
N010 N 0.4455(5) 0.8376(3) 0.9168(2) 0.0243(13) Uani 1 1 d . . . . .
N011 N 0.2360(5) 0.2167(3) 0.9315(2) 0.0235(13) Uani 1 1 d . . . . .
F012 F 0.4115(7) 0.0460(3) 0.9168(2) 0.068(2) Uani 1 1 d . . . . .
F013 F 0.4006(7) 0.4602(4) 0.7814(2) 0.078(2) Uani 1 1 d . . . . .
F014 F 0.3030(7) 0.6545(4) 0.7206(2) 0.077(2) Uani 1 1 d . . . . .
F015 F -0.0189(6) 0.9591(4) 0.6110(2) 0.076(2) Uani 1 1 d . . . . .
F016 F 0.5685(8) 0.5152(3) 0.7978(2) 0.081(2) Uani 1 1 d . . . . .
C017 C 0.4938(5) 0.6563(3) 0.8958(2) 0.0164(13) Uani 1 1 d . . . . .
H017 H 0.540277 0.622501 0.878982 0.020 Uiso 1 1 calc R U . . .
F018 F 0.1354(8) 0.6015(3) 0.7077(2) 0.083(3) Uani 1 1 d . . . . .
C019 C 0.5410(6) 0.3738(4) 0.9152(2) 0.0223(15) Uani 1 1 d . . . . .
H01A H 0.503532 0.399707 0.897201 0.027 Uiso 1 1 calc R U . . .
H01B H 0.487557 0.363251 0.932807 0.027 Uiso 1 1 calc R U . . .
F01A F 0.0175(6) 0.7051(4) 0.4126(3) 0.077(2) Uani 1 1 d . . . . .
C01B C 0.5074(6) 0.8844(4) 0.9268(2) 0.0234(15) Uani 1 1 d . . . . .
N01C N 0.5103(5) 0.2859(3) 0.57746(19) 0.0252(14) Uani 1 1 d . . . . .
C01D C 0.2353(6) 0.5996(4) 0.8149(2) 0.0228(15) Uani 1 1 d . . . . .
H01H H 0.227104 0.588446 0.841128 0.027 Uiso 1 1 calc R U . . .
H01I H 0.214630 0.556892 0.791497 0.027 Uiso 1 1 calc R U . . .
F01E F 0.2247(7) 0.0262(5) 0.9216(2) 0.081(2) Uani 1 1 d . . . . .
C01F C 0.6585(6) 0.8803(4) 0.6482(2) 0.0192(14) Uani 1 1 d . . . . .
H01G H 0.687310 0.886895 0.622964 0.023 Uiso 1 1 calc R U . . .
C01G C 0.1868(6) 0.8786(4) 0.9496(2) 0.0187(14) Uani 1 1 d . . . . .
C01H C 0.5260(6) 0.7382(4) 0.8389(2) 0.0212(14) Uani 1 1 d . . . . .
H01J H 0.574354 0.771035 0.863117 0.025 Uiso 1 1 calc R U . . .
C01I C 0.6169(6) 0.4539(4) 0.5878(2) 0.0232(15) Uani 1 1 d . . . . .
H01V H 0.593691 0.499398 0.603121 0.028 Uiso 1 1 calc R U . . .
H01W H 0.549546 0.424704 0.571957 0.028 Uiso 1 1 calc R U . . .
C01J C 0.7266(6) 0.4343(4) 0.9172(3) 0.0274(17) Uani 1 1 d . . . . .
H01C H 0.791581 0.462190 0.935900 0.033 Uiso 1 1 calc R U . . .
H01D H 0.693953 0.461884 0.899346 0.033 Uiso 1 1 calc R U . . .
C01K C 0.5728(6) 0.4661(4) 0.6967(2) 0.0244(16) Uani 1 1 d . . . . .
H01Y H 0.551490 0.447546 0.719058 0.029 Uiso 1 1 calc R U . . .
H H 0.648432 0.489519 0.706131 0.029 Uiso 1 1 calc R U . . .
C01L C 0.3561(6) 0.6252(4) 0.8157(2) 0.0207(14) Uani 1 1 d . . . . .
H01K H 0.360756 0.638420 0.789797 0.025 Uiso 1 1 calc R U . . .
H01L H 0.402260 0.585637 0.814723 0.025 Uiso 1 1 calc R U . . .
C01M C 0.2069(6) 0.3778(4) 0.6616(2) 0.0200(14) Uani 1 1 d . . . . .
H01 H 0.159243 0.346869 0.636421 0.024 Uiso 1 1 calc R U . . .
C01N C 0.0633(6) 0.7043(4) 0.8884(2) 0.0219(15) Uani 1 1 d . . . . .
H01N H 0.034328 0.748384 0.903905 0.026 Uiso 1 1 calc R U . . .
C01O C 0.1224(6) 0.6743(4) 0.9215(2) 0.0261(16) Uani 1 1 d . . . . .
H01M H 0.152705 0.630188 0.907789 0.031 Uiso 1 1 calc R U . . .
H01O H 0.185214 0.707112 0.938119 0.031 Uiso 1 1 calc R U . . .
C01P C 0.6747(6) 0.4191(4) 0.6187(2) 0.0219(15) Uani 1 1 d . . . . .
H30 H 0.702570 0.375494 0.602081 0.026 Uiso 1 1 calc R U . . .
C01Q C 0.1318(6) 0.9310(4) 0.9775(2) 0.0251(16) Uani 1 1 d . . . . .
H01P H 0.062321 0.939729 0.962386 0.038 Uiso 1 1 calc R U . . .
H01Q H 0.180418 0.974008 0.987806 0.038 Uiso 1 1 calc R U . . .
H01R H 0.115479 0.914699 1.000977 0.038 Uiso 1 1 calc R U . . .
C01R C 0.5557(7) 0.2444(4) 0.5564(3) 0.0304(17) Uani 1 1 d . . . . .
C01S C 0.5750(6) 0.7436(4) 0.5938(2) 0.0208(14) Uani 1 1 d . . . . .
H01S H 0.638036 0.728011 0.609999 0.025 Uiso 1 1 calc R U . . .
F01T F 0.5001(8) 0.1310(4) 0.5904(2) 0.086(3) Uani 1 1 d . . . . .
C01U C 0.7761(6) 0.4660(4) 0.6439(2) 0.0263(16) Uani 1 1 d . . . . .
H31 H 0.813564 0.444122 0.664175 0.032 Uiso 1 1 calc R U . . .
HA H 0.751852 0.510906 0.659734 0.032 Uiso 1 1 calc R U . . .
C01V C 0.6419(7) 0.4184(4) 0.9429(2) 0.0274(16) Uani 1 1 d . . . . .
H01E H 0.617454 0.462298 0.959830 0.033 Uiso 1 1 calc R U . . .
H01F H 0.676365 0.393594 0.962127 0.033 Uiso 1 1 calc R U . . .
C01W C 0.4154(7) 0.6135(5) 0.9132(3) 0.035(2) Uani 1 1 d . . . . .
H01T H 0.368001 0.579087 0.889974 0.041 Uiso 1 1 calc R U . . .
H01U H 0.366455 0.644466 0.929949 0.041 Uiso 1 1 calc R U . . .
C01X C 0.5773(6) 0.3050(3) 0.8876(2) 0.0193(14) Uani 1 1 d . . . . .
H01X H 0.614080 0.280640 0.907041 0.023 Uiso 1 1 calc R U . . .
C01Y C 0.5656(7) 0.9431(4) 0.5618(3) 0.0309(18) Uani 1 1 d . . . . .
C01Z C 0.0816(6) 0.2174(4) 0.8517(2) 0.0234(15) Uani 1 1 d . . . . .
H01Z H 0.058966 0.213646 0.878498 0.028 Uiso 1 1 calc R U . . .
C020 C 0.5639(7) 0.6244(4) 0.9748(2) 0.0316(18) Uani 1 1 d . . . . .
H10 H 0.608632 0.597273 0.990170 0.038 Uiso 1 1 calc R U . . .
HB H 0.522393 0.656037 0.994535 0.038 Uiso 1 1 calc R U . . .
C021 C 0.5064(7) 0.7924(4) 0.6748(2) 0.0263(16) Uani 1 1 d D . . . .
H02R H 0.551222 0.752505 0.674855 0.032 Uiso 0.84(11) 1 calc R U P A 1
H02S H 0.535363 0.830178 0.700276 0.032 Uiso 0.84(11) 1 calc R U P A 1
H02T H 0.484736 0.741981 0.664664 0.032 Uiso 0.16(11) 1 calc R U P A 2
H02U H 0.577882 0.798731 0.693474 0.032 Uiso 0.16(11) 1 calc R U P A 2
C022 C 0.4156(6) 0.1021(4) 0.8346(2) 0.0250(16) Uani 1 1 d . . . . .
H02A H 0.353956 0.103571 0.812855 0.030 Uiso 1 1 calc R U . . .
H02B H 0.385498 0.110006 0.861302 0.030 Uiso 1 1 calc R U . . .
C023 C -0.0201(6) 0.2391(4) 0.8275(2) 0.0296(18) Uani 1 1 d . . . . .
H02C H -0.040536 0.284704 0.843787 0.035 Uiso 1 1 calc R U . . .
H02D H -0.001112 0.243620 0.800663 0.035 Uiso 1 1 calc R U . . .
C024 C 0.4744(6) 0.7812(4) 0.8110(2) 0.0242(15) Uani 1 1 d . . . . .
H11 H 0.424232 0.750336 0.787047 0.029 Uiso 1 1 calc R U . . .
HC H 0.429783 0.816250 0.827159 0.029 Uiso 1 1 calc R U . . .
C025 C 0.7507(6) 0.8504(4) 0.6720(2) 0.0277(17) Uani 1 1 d . . . . .
H02V H 0.726047 0.844825 0.697763 0.033 Uiso 1 1 calc R U . . .
H02W H 0.765357 0.804117 0.654543 0.033 Uiso 1 1 calc R U . . .
C026 C 0.1569(6) 0.3615(4) 0.8976(2) 0.0211(15) Uani 1 1 d . . . . .
H026 H 0.091154 0.372581 0.880372 0.025 Uiso 1 1 calc R U . . .
F027 F 0.3948(6) 0.0344(4) 0.5534(3) 0.096(3) Uani 1 1 d . . . . .
C028 C 0.6015(6) 0.6863(4) 0.8146(2) 0.0264(16) Uani 1 1 d . . . . .
H12 H 0.637240 0.660447 0.833014 0.032 Uiso 1 1 calc R U . . .
HD H 0.555890 0.652531 0.790596 0.032 Uiso 1 1 calc R U . . .
C029 C 0.1569(7) 0.4186(4) 0.5731(3) 0.0329(19) Uani 1 1 d . . . . .
H32 H 0.106609 0.391539 0.584809 0.040 Uiso 1 1 calc R U . . .
HE H 0.197995 0.385519 0.553952 0.040 Uiso 1 1 calc R U . . .
C02A C 0.1019(6) 0.7994(4) 0.8370(2) 0.0230(15) Uani 1 1 d . . . . .
H13 H 0.073051 0.831919 0.860923 0.028 Uiso 1 1 calc R U . . .
C02B C 0.3171(6) 0.5086(4) 0.5900(2) 0.0266(16) Uani 1 1 d . . . . .
H33 H 0.367789 0.541410 0.612943 0.032 Uiso 1 1 calc R U . . .
HF H 0.362689 0.476960 0.571991 0.032 Uiso 1 1 calc R U . . .
C02C C -0.0612(7) 0.6154(4) 0.9268(3) 0.035(2) Uani 1 1 d . . . . .
H14 H -0.040008 0.568204 0.913603 0.042 Uiso 1 1 calc R U . . .
HG H -0.113434 0.611782 0.946482 0.042 Uiso 1 1 calc R U . . .
C02D C 0.2383(6) 0.4662(4) 0.6081(2) 0.0239(15) Uani 1 1 d . . . . .
H34 H 0.193460 0.500265 0.625530 0.029 Uiso 1 1 calc R U . . .
C02E C 0.6351(7) 0.9525(4) 0.6752(2) 0.0292(17) Uani 1 1 d . . . . .
H02X H 0.575553 0.971714 0.660037 0.035 Uiso 1 1 calc R U . . .
H02Y H 0.610508 0.948733 0.701368 0.035 Uiso 1 1 calc R U . . .
C02F C 0.6361(6) 0.3240(4) 0.6690(2) 0.0214(15) Uani 1 1 d . . . . .
H35 H 0.670546 0.293628 0.645754 0.026 Uiso 1 1 calc R U . . .
C02G C 0.0035(6) 0.7745(5) 0.8013(2) 0.0288(17) Uani 1 1 d . . . . .
H15 H 0.028062 0.741097 0.777143 0.035 Uiso 1 1 calc R U . . .
HH H -0.056698 0.750820 0.810713 0.035 Uiso 1 1 calc R U . . .
C02H C 0.6669(7) 0.3213(4) 0.8622(3) 0.0285(17) Uani 1 1 d . . . . .
H02E H 0.694137 0.277406 0.846385 0.034 Uiso 1 1 calc R U . . .
H02F H 0.633435 0.344456 0.841866 0.034 Uiso 1 1 calc R U . . .
C02I C 0.5065(6) 0.1602(4) 0.8386(2) 0.0176(14) Uani 1 1 d . . . . .
H02I H 0.567905 0.156033 0.860143 0.021 Uiso 1 1 calc R U . . .
C02J C 0.5545(7) 0.1464(4) 0.7972(3) 0.0291(17) Uani 1 1 d . . . . .
H02G H 0.495105 0.147199 0.774514 0.035 Uiso 1 1 calc R U . . .
H02H H 0.613220 0.183169 0.799373 0.035 Uiso 1 1 calc R U . . .
C02K C 0.1312(7) 0.4277(4) 0.6863(2) 0.0274(16) Uani 1 1 d . . . . .
H36 H 0.095562 0.454819 0.668712 0.033 Uiso 1 1 calc R U . . .
HI H 0.176140 0.460448 0.711002 0.033 Uiso 1 1 calc R U . . .
C02L C 0.4621(7) 0.0302(4) 0.8232(3) 0.0342(19) Uani 1 1 d . . . . .
H02J H 0.517827 0.026979 0.846379 0.041 Uiso 1 1 calc R U . . .
H02K H 0.401081 -0.006134 0.819127 0.041 Uiso 1 1 calc R U . . .
C02M C 0.2321(6) 0.9452(4) 0.6571(2) 0.0227(15) Uani 1 1 d . . . . .
H02Z H 0.175152 0.953000 0.635240 0.027 Uiso 1 1 calc R U . . .
C02N C 0.2499(7) 0.5487(4) 0.5646(3) 0.0312(18) Uani 1 1 d . . . . .
H37 H 0.301000 0.573215 0.551882 0.037 Uiso 1 1 calc R U . . .
HJ H 0.211239 0.583940 0.583484 0.037 Uiso 1 1 calc R U . . .
C02O C -0.0387(6) 0.6559(4) 0.8647(3) 0.0281(17) Uani 1 1 d . . . . .
H16 H -0.078349 0.676349 0.844135 0.034 Uiso 1 1 calc R U . . .
HK H -0.014345 0.610757 0.849332 0.034 Uiso 1 1 calc R U . . .
C02P C 0.7983(7) 0.5106(4) 0.5819(2) 0.0287(17) Uani 1 1 d . . . . .
H38 H 0.776117 0.557058 0.595967 0.034 Uiso 1 1 calc R U . . .
HL H 0.849953 0.516162 0.562378 0.034 Uiso 1 1 calc R U . . .
C02Q C 0.3744(6) 0.4947(4) 0.6887(2) 0.0256(16) Uani 1 1 d . . . . .
H39 H 0.328434 0.534462 0.689905 0.031 Uiso 1 1 calc R U . . .
HM H 0.368100 0.480027 0.713930 0.031 Uiso 1 1 calc R U . . .
C02R C 0.2880(8) 1.0734(4) 0.6774(3) 0.036(2) Uani 1 1 d . . . . .
H02 H 0.351736 1.108410 0.683000 0.044 Uiso 1 1 calc R U . . .
HN H 0.235367 1.079892 0.654209 0.044 Uiso 1 1 calc R U . . .
C02S C 0.1152(8) 0.3544(4) 0.9373(3) 0.035(2) Uani 1 1 d . . . . .
H02L H 0.058568 0.314676 0.930102 0.042 Uiso 1 1 calc R U . . .
H02M H 0.177813 0.345184 0.956200 0.042 Uiso 1 1 calc R U . . .
C02T C 0.4928(6) 0.5197(4) 0.6904(2) 0.0236(15) Uani 1 1 d . . . . .
H40 H 0.511289 0.562914 0.713489 0.028 Uiso 1 1 calc R U . . .
HO H 0.502061 0.530500 0.664097 0.028 Uiso 1 1 calc R U . . .
C02U C 0.1774(7) 0.9562(4) 0.6970(3) 0.0311(18) Uani 1 1 d . . . . .
H1 H 0.114220 0.920977 0.692111 0.037 Uiso 1 1 calc R U . . .
HP H 0.231967 0.950365 0.719864 0.037 Uiso 1 1 calc R U . . .
C02V C 0.6892(7) 0.2410(5) 0.7276(3) 0.0344(19) Uani 1 1 d . . . . .
H41 H 0.723323 0.199907 0.732715 0.041 Uiso 1 1 calc R U . . .
HQ H 0.659757 0.266205 0.753219 0.041 Uiso 1 1 calc R U . . .
C02W C 0.1117(6) 0.1453(4) 0.8281(3) 0.0293(17) Uani 1 1 d . . . . .
H02N H 0.134365 0.146627 0.801226 0.035 Uiso 1 1 calc R U . . .
H02O H 0.175057 0.131555 0.844609 0.035 Uiso 1 1 calc R U . . .
C02X C 0.2590(7) 0.3313(4) 0.6864(2) 0.0268(16) Uani 1 1 d . . . . .
H42 H 0.309764 0.359899 0.711002 0.032 Uiso 1 1 calc R U . . .
HR H 0.302808 0.297608 0.668831 0.032 Uiso 1 1 calc R U . . .
C02Y C 0.5151(7) 0.0177(4) 0.7840(3) 0.036(2) Uani 1 1 d . . . . .
H02P H 0.457161 0.014177 0.760038 0.044 Uiso 1 1 calc R U . . .
H02Q H 0.550084 -0.026862 0.778921 0.044 Uiso 1 1 calc R U . . .
C02Z C 0.3298(7) 1.0002(4) 0.6640(3) 0.0298(17) Uani 1 1 d . . . . .
H2 H 0.362544 0.993829 0.637906 0.036 Uiso 1 1 calc R U . . .
HS H 0.388082 0.994886 0.685799 0.036 Uiso 1 1 calc R U . . .
C030 C 0.5444(6) 0.2788(4) 0.6792(3) 0.0269(16) Uani 1 1 d . . . . .
H43 H 0.487190 0.260808 0.654497 0.032 Uiso 1 1 calc R U . . .
HT H 0.508299 0.307402 0.702142 0.032 Uiso 1 1 calc R U . . .
C031 C 0.5866(8) 0.1584(5) 0.9782(3) 0.040(2) Uani 1 1 d . . . . .
H03A H 0.635832 0.128905 0.961319 0.060 Uiso 1 1 calc R U . . .
H03B H 0.542695 0.130472 0.991004 0.060 Uiso 1 1 calc R U . . .
H03C H 0.631280 0.195675 1.000003 0.060 Uiso 1 1 calc R U . . .
C032 C 0.5131(6) 0.1880(4) 0.9519(2) 0.0260(16) Uani 1 1 d . . . . .
C033 C -0.1180(7) 0.1854(5) 0.8193(3) 0.036(2) Uani 1 1 d . . . . .
H03D H -0.181014 0.198436 0.802304 0.043 Uiso 1 1 calc R U . . .
H03E H -0.142021 0.184581 0.846139 0.043 Uiso 1 1 calc R U . . .
C034 C 0.7769(7) 0.2877(5) 0.7185(3) 0.0317(18) Uani 1 1 d . . . . .
H44 H 0.813699 0.260745 0.695277 0.038 Uiso 1 1 calc R U . . .
HU H 0.833982 0.305176 0.743317 0.038 Uiso 1 1 calc R U . . .
C035 C 0.1596(7) 0.9533(4) 0.5173(3) 0.0312(18) Uani 1 1 d . . . . .
H03Z H 0.145773 0.922092 0.488876 0.047 Uiso 1 1 calc R U . . .
HV H 0.195447 0.997612 0.517144 0.047 Uiso 1 1 calc R U . . .
HW H 0.088975 0.961188 0.528322 0.047 Uiso 1 1 calc R U . . .
C036 C 0.4162(7) 0.2736(5) 0.8106(3) 0.038(2) Uani 1 1 d D . . . .
H03F H 0.483655 0.291197 0.801958 0.046 Uiso 0.6667 1 calc R U P B 1
H03G H 0.384663 0.231627 0.788227 0.046 Uiso 0.6667 1 calc R U P B 1
H03H H 0.439633 0.323647 0.817489 0.046 Uiso 0.3333 1 calc R U P C 2
H03I H 0.461259 0.249177 0.789424 0.046 Uiso 0.3333 1 calc R U P C 2
C037 C 0.8574(7) 0.8987(5) 0.6830(3) 0.037(2) Uani 1 1 d . . . . .
H03 H 0.915203 0.879761 0.699118 0.045 Uiso 1 1 calc R U . . .
HX H 0.885105 0.901530 0.657171 0.045 Uiso 1 1 calc R U . . .
C038 C 0.7638(6) 0.3677(4) 0.8902(3) 0.0279(17) Uani 1 1 d . . . . .
H03J H 0.817327 0.379237 0.872908 0.034 Uiso 1 1 calc R U . . .
H03K H 0.802449 0.342338 0.908338 0.034 Uiso 1 1 calc R U . . .
C039 C 0.2324(6) 0.9219(4) 0.5437(2) 0.0233(15) Uani 1 1 d . . . . .
C03A C 0.0409(7) 0.3868(5) 0.7004(3) 0.0334(19) Uani 1 1 d . . . . .
H45 H -0.004354 0.419697 0.717819 0.040 Uiso 1 1 calc R U . . .
HY H -0.008921 0.357692 0.675698 0.040 Uiso 1 1 calc R U . . .
C03B C 0.5881(8) 0.9442(4) 0.9395(3) 0.042(2) Uani 1 1 d . . . . .
H17 H 0.591757 0.963624 0.916084 0.063 Uiso 1 1 calc R U . . .
HZ H 0.661312 0.929941 0.947851 0.063 Uiso 1 1 calc R U . . .
H56 H 0.565771 0.979320 0.962948 0.063 Uiso 1 1 calc R U . . .
C03C C 0.5803(8) 0.6309(5) 0.5172(3) 0.042(2) Uani 1 1 d . . . . .
H3 H 0.519219 0.640015 0.497733 0.051 Uiso 1 1 calc R U . . .
H57 H 0.614040 0.588834 0.502362 0.051 Uiso 1 1 calc R U . . .
C03D C 0.5738(8) 0.7057(5) 0.9308(3) 0.039(2) Uani 1 1 d . . . . .
H18 H 0.531547 0.739892 0.948714 0.046 Uiso 1 1 calc R U . . .
H58 H 0.625621 0.731212 0.918831 0.046 Uiso 1 1 calc R U . . .
C03E C 0.1896(7) 0.7381(4) 0.5726(3) 0.036(2) Uani 1 1 d . . . . .
H4 H 0.243417 0.752730 0.556379 0.043 Uiso 1 1 calc R U . . .
H59 H 0.226657 0.708075 0.587947 0.043 Uiso 1 1 calc R U . . .
C03F C 0.8590(6) 0.4790(4) 0.6150(3) 0.0300(18) Uani 1 1 d . . . . .
H46 H 0.888333 0.434738 0.600923 0.036 Uiso 1 1 calc R U . . .
H60 H 0.922223 0.511276 0.631708 0.036 Uiso 1 1 calc R U . . .
C03G C 0.2412(8) 0.4246(4) 0.9082(3) 0.038(2) Uani 1 1 d . . . . .
H03L H 0.265247 0.430252 0.882291 0.045 Uiso 1 1 calc R U . . .
H03M H 0.307488 0.417479 0.926219 0.045 Uiso 1 1 calc R U . . .
C03H C 0.0884(7) 0.4604(5) 0.5491(3) 0.0317(18) Uani 1 1 d . . . . .
H47 H 0.035114 0.428572 0.526551 0.038 Uiso 1 1 calc R U . . .
H61 H 0.045521 0.492493 0.568022 0.038 Uiso 1 1 calc R U . . .
C03I C 0.1362(7) 1.0286(5) 0.7096(3) 0.0345(19) Uani 1 1 d . . . . .
H5 H 0.104185 1.035514 0.735881 0.041 Uiso 1 1 calc R U . . .
H62 H 0.076867 1.032735 0.687828 0.041 Uiso 1 1 calc R U . . .
C03J C 0.1643(6) 0.5015(4) 0.5304(2) 0.0274(17) Uani 1 1 d . . . . .
H48 H 0.119598 0.529851 0.515898 0.033 Uiso 1 1 calc R U . . .
H63 H 0.202750 0.469256 0.509788 0.033 Uiso 1 1 calc R U . . .
C03K C 0.1580(6) 0.6559(4) 0.8097(2) 0.0220(15) Uani 1 1 d . . . . .
H19 H 0.081255 0.634119 0.800636 0.026 Uiso 1 1 calc R U . . .
H64 H 0.179556 0.674030 0.787171 0.026 Uiso 1 1 calc R U . . .
C03L C 0.1544(6) 0.8015(4) 0.6032(3) 0.0286(17) Uani 1 1 d . . . . .
H6 H 0.117032 0.829851 0.586340 0.034 Uiso 1 1 calc R U . . .
C03M C 0.0417(7) 0.6613(5) 0.9504(3) 0.0354(19) Uani 1 1 d . . . . .
H20 H 0.080273 0.639199 0.970329 0.042 Uiso 1 1 calc R U . . .
H65 H 0.018876 0.706327 0.966611 0.042 Uiso 1 1 calc R U . . .
C03N C 0.1486(7) 0.4830(4) 0.9700(3) 0.037(2) Uani 1 1 d . . . . .
H03N H 0.113662 0.525417 0.983567 0.045 Uiso 1 1 calc R U . . .
H03O H 0.212440 0.477405 0.989719 0.045 Uiso 1 1 calc R U . . .
C03O C 0.6953(7) 0.4644(4) 0.5574(2) 0.0281(17) Uani 1 1 d . . . . .
H49 H 0.717495 0.418962 0.541495 0.034 Uiso 1 1 calc R U . . .
H66 H 0.656794 0.486354 0.537353 0.034 Uiso 1 1 calc R U . . .
C03P C 0.6028(7) 0.0759(4) 0.7871(3) 0.036(2) Uani 1 1 d . . . . .
H03P H 0.664826 0.076219 0.809084 0.043 Uiso 1 1 calc R U . . .
H03Q H 0.632920 0.067339 0.760359 0.043 Uiso 1 1 calc R U . . .
C03Q C -0.0868(7) 0.1128(5) 0.7965(3) 0.040(2) Uani 1 1 d . . . . .
H03R H -0.150585 0.078502 0.792793 0.048 Uiso 1 1 calc R U . . .
H03S H -0.069955 0.112421 0.768490 0.048 Uiso 1 1 calc R U . . .
C03R C 0.0907(7) 0.6977(4) 0.5433(3) 0.036(2) Uani 1 1 d . . . . .
H7 H 0.115632 0.656025 0.524272 0.043 Uiso 1 1 calc R U . . .
H67 H 0.058260 0.726629 0.526214 0.043 Uiso 1 1 calc R U . . .
C03S C 0.2189(6) 0.3012(5) 0.8174(2) 0.0289(17) Uani 1 1 d D . . . .
H03T H 0.194972 0.259061 0.793947 0.035 Uiso 0.6667 1 calc R U P D 1
H03U H 0.167669 0.336951 0.814380 0.035 Uiso 0.6667 1 calc R U P D 1
H03V H 0.145719 0.290823 0.799596 0.035 Uiso 0.3333 1 calc R U P E 2
H03W H 0.237244 0.351841 0.824406 0.035 Uiso 0.3333 1 calc R U P E 2
C03T C 0.7267(6) 0.3486(4) 0.7070(3) 0.0294(17) Uani 1 1 d . . . . .
H50 H 0.785735 0.377744 0.700747 0.035 Uiso 1 1 calc R U . . .
H68 H 0.694274 0.377282 0.730912 0.035 Uiso 1 1 calc R U . . .
C03U C 0.2310(7) 1.0851(5) 0.7157(3) 0.0349(19) Uani 1 1 d . . . . .
H8 H 0.200607 1.131117 0.721770 0.042 Uiso 1 1 calc R U . . .
H69 H 0.285932 1.084795 0.739860 0.042 Uiso 1 1 calc R U . . .
C03V C 0.5948(8) 0.2176(5) 0.6922(3) 0.037(2) Uani 1 1 d . . . . .
H51 H 0.535973 0.191219 0.700648 0.045 Uiso 1 1 calc R U . . .
H70 H 0.622014 0.185970 0.667955 0.045 Uiso 1 1 calc R U . . .
C03W C -0.0397(7) 0.8367(5) 0.7886(3) 0.039(2) Uani 1 1 d . . . . .
H21 H -0.099939 0.820218 0.764762 0.047 Uiso 1 1 calc R U . . .
H71 H -0.071344 0.867412 0.812044 0.047 Uiso 1 1 calc R U . . .
C03X C 0.7424(8) 1.0001(5) 0.6849(3) 0.041(2) Uani 1 1 d . . . . .
H9 H 0.728885 1.046927 0.701828 0.049 Uiso 1 1 calc R U . . .
H72 H 0.765733 1.004167 0.658577 0.049 Uiso 1 1 calc R U . . .
C03Y C 0.0649(8) 0.4204(4) 0.9595(3) 0.039(2) Uani 1 1 d . . . . .
H03X H -0.001159 0.427703 0.941411 0.047 Uiso 1 1 calc R U . . .
H03Y H 0.040503 0.415215 0.985425 0.047 Uiso 1 1 calc R U . . .
C03Z C 0.5636(8) 0.8172(5) 0.7953(3) 0.041(2) Uani 1 1 d . . . . .
H22 H 0.609582 0.851344 0.819137 0.049 Uiso 1 1 calc R U . . .
H73 H 0.528606 0.842657 0.776539 0.049 Uiso 1 1 calc R U . . .
C040 C 0.6901(7) 0.7238(5) 0.7994(3) 0.035(2) Uani 1 1 d . . . . .
H04 H 0.738847 0.755392 0.823480 0.043 Uiso 1 1 calc R U . . .
H74 H 0.736335 0.689682 0.783419 0.043 Uiso 1 1 calc R U . . .
C041 C 0.8352(8) 0.9710(6) 0.7087(3) 0.046(3) Uani 1 1 d . . . . .
H04E H 0.903870 1.002273 0.714737 0.056 Uiso 1 1 calc R U . . .
H04F H 0.813165 0.968693 0.735529 0.056 Uiso 1 1 calc R U . . .
C042 C 0.0126(8) 0.0923(4) 0.8203(3) 0.044(2) Uani 1 1 d . . . . .
H04A H 0.032566 0.046314 0.804388 0.052 Uiso 1 1 calc R U . . .
H04B H -0.006422 0.088581 0.847309 0.052 Uiso 1 1 calc R U . . .
C043 C 0.0937(8) 0.3409(5) 0.7253(3) 0.039(2) Uani 1 1 d . . . . .
H52 H 0.138258 0.370377 0.751231 0.047 Uiso 1 1 calc R U . . .
H75 H 0.034562 0.313836 0.733070 0.047 Uiso 1 1 calc R U . . .
N044 N 0.3119(10) 0.3439(5) 0.3338(3) 0.061(3) Uani 1 1 d . . . . .
C045 C 0.2307(8) 0.2465(5) 0.5607(3) 0.038(2) Uani 1 1 d . . . . .
C046 C 0.1451(8) 0.9020(5) 0.8116(3) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.118733 0.934306 0.835838 0.050 Uiso 1 1 calc R U . . .
H76 H 0.204532 0.927251 0.802832 0.050 Uiso 1 1 calc R U . . .
C047 C 0.4836(8) 0.5761(5) 0.9405(3) 0.038(2) Uani 1 1 d . . . . .
H24 H 0.432143 0.551122 0.952981 0.046 Uiso 1 1 calc R U . . .
H77 H 0.525227 0.541219 0.922768 0.046 Uiso 1 1 calc R U . . .
C048 C -0.1168(7) 0.6444(5) 0.8942(3) 0.040(2) Uani 1 1 d . . . . .
H25 H -0.145661 0.689134 0.907791 0.048 Uiso 1 1 calc R U . . .
H78 H -0.180775 0.612223 0.878037 0.048 Uiso 1 1 calc R U . . .
C049 C 0.6400(8) 0.6663(5) 0.9571(3) 0.046(2) Uani 1 1 d . . . . .
H26 H 0.687059 0.634891 0.939653 0.055 Uiso 1 1 calc R U . . .
H79 H 0.689408 0.699696 0.980162 0.055 Uiso 1 1 calc R U . . .
C04A C 0.1918(7) 0.8404(4) 0.8243(3) 0.0299(17) Uani 1 1 d . . . . .
H27 H 0.222888 0.809770 0.800689 0.036 Uiso 1 1 calc R U . . .
H80 H 0.252609 0.857463 0.847884 0.036 Uiso 1 1 calc R U . . .
C04B C 0.0505(7) 0.8777(5) 0.7765(3) 0.0351(19) Uani 1 1 d . . . . .
H28 H 0.078185 0.848393 0.751592 0.042 Uiso 1 1 calc R U . . .
H81 H 0.019682 0.918297 0.769437 0.042 Uiso 1 1 calc R U . . .
C04C C 0.6375(8) 0.7651(6) 0.7719(3) 0.042(2) Uani 1 1 d . . . . .
H29 H 0.592640 0.733113 0.746902 0.051 Uiso 1 1 calc R U . . .
H82 H 0.696519 0.789964 0.762649 0.051 Uiso 1 1 calc R U . . .
F04D F 0.2474(7) 0.1739(5) 0.0888(5) 0.084(5) Uani 0.6667 1 d D . P F 1
C04E C 0.0004(8) 0.6752(4) 0.5659(3) 0.043(2) Uani 1 1 d . . . . .
H04G H 0.029366 0.642574 0.580987 0.051 Uiso 0.5 1 calc R U P . .
H04H H -0.064586 0.651362 0.545433 0.051 Uiso 1 1 calc R U . . .
C04F C 0.0675(8) 0.7815(5) 0.6282(3) 0.045(2) Uani 1 1 d . . . . .
H04I H 0.043767 0.823731 0.647143 0.053 Uiso 1 1 calc R U . . .
H04J H 0.099921 0.752375 0.645124 0.053 Uiso 1 1 calc R U . . .
C04G C 0.1667(8) 0.2922(5) 0.7006(3) 0.039(2) Uani 1 1 d . . . . .
H53 H 0.120796 0.260302 0.675794 0.047 Uiso 1 1 calc R U . . .
H83 H 0.201131 0.264049 0.717757 0.047 Uiso 1 1 calc R U . . .
B04H B -0.0774(9) 0.9272(6) 0.5721(3) 0.037(2) Uani 1 1 d . . . . .
C04I C 0.3911(8) 0.7716(5) 0.6780(3) 0.025(2) Uani 0.75 1 d D . P G 1
H04K H 0.363012 0.732240 0.653287 0.030 Uiso 0.75 1 calc R U P G 1
H04L H 0.392099 0.754398 0.702779 0.030 Uiso 0.75 1 calc R U P G 1
C04J C 0.5342(8) 0.6181(5) 0.5537(4) 0.049(3) Uani 1 1 d . . . . .
H04M H 0.593425 0.603383 0.571489 0.058 Uiso 1 1 calc R U . . .
H04N H 0.474344 0.580081 0.543638 0.058 Uiso 1 1 calc R U . . .
C04K C 0.1859(7) 0.1916(5) 0.9496(3) 0.036(2) Uani 1 1 d . . . . .
C04L C 0.3123(8) 0.8251(6) 0.6812(3) 0.046(3) Uani 1 1 d D . . . .
H04O H 0.343305 0.865492 0.704941 0.055 Uiso 0.75 1 calc R U P G 1
H04P H 0.243014 0.806980 0.688434 0.055 Uiso 0.75 1 calc R U P G 1
H04Q H 0.271569 0.851627 0.703368 0.055 Uiso 0.25 1 calc R U P G 2
H04R H 0.280494 0.776469 0.673348 0.055 Uiso 0.25 1 calc R U P G 2
C04M C -0.0343(7) 0.7405(5) 0.5968(4) 0.044(2) Uani 1 1 d . . . . .
H04S H -0.090358 0.726571 0.612460 0.052 Uiso 0.5 1 calc R U P . .
H04T H -0.068746 0.770959 0.581213 0.052 Uiso 1 1 calc R U . . .
C04N C 0.4877(8) 0.6834(5) 0.5796(4) 0.045(2) Uani 1 1 d . . . . .
H04U H 0.423446 0.695435 0.562670 0.054 Uiso 1 1 calc R U . . .
H04V H 0.461345 0.673947 0.604196 0.054 Uiso 1 1 calc R U . . .
C04O C 0.1889(9) 0.4903(5) 0.9307(4) 0.047(2) Uani 1 1 d . . . . .
H04C H 0.244510 0.530578 0.937863 0.056 Uiso 1 1 calc R U . . .
H04D H 0.125658 0.498949 0.911864 0.056 Uiso 1 1 calc R U . . .
C04P C 0.6213(11) 0.7565(4) 0.5564(3) 0.053(3) Uani 1 1 d . . . . .
H04W H 0.561723 0.771363 0.538728 0.064 Uiso 1 1 calc R U . . .
H04X H 0.681356 0.794404 0.566219 0.064 Uiso 1 1 calc R U . . .
F04Q F 0.0738(13) 0.1778(6) 0.0625(4) 0.091(4) Uani 0.6667 1 d D . P F 1
B04R B 0.1523(10) 0.1409(6) 0.0790(3) 0.046(3) Uani 1 1 d D . . . .
C04S C 0.6152(9) 0.1920(6) 0.5310(3) 0.046(2) Uani 1 1 d . . . . .
H54 H 0.562172 0.158062 0.510256 0.069 Uiso 1 1 calc R U . . .
H84 H 0.658735 0.168615 0.548708 0.069 Uiso 1 1 calc R U . . .
H85 H 0.665143 0.213894 0.516895 0.069 Uiso 1 1 calc R U . . .
C04T C 0.6365(8) 0.9931(5) 0.5505(3) 0.044(2) Uani 1 1 d . . . . .
H04Y H 0.612695 0.991908 0.521558 0.066 Uiso 1 1 calc R U . . .
H86 H 0.713733 0.981262 0.553722 0.066 Uiso 1 1 calc R U . . .
H87 H 0.630630 1.039724 0.568820 0.066 Uiso 1 1 calc R U . . .
F04U F 0.0931(14) 0.1330(6) 0.1105(4) 0.101(5) Uani 0.6667 1 d D . P F 1
B04V B 0.5052(10) 0.4608(5) 0.8027(3) 0.039(2) Uani 1 1 d . . . . .
B04W B 0.1233(10) 0.7330(5) 0.4268(4) 0.041(2) Uani 1 1 d . . . . .
C04X C 0.6665(10) 0.6914(5) 0.5305(4) 0.054(3) Uani 1 1 d . . . . .
H04Z H 0.691087 0.700450 0.505548 0.065 Uiso 1 1 calc R U . . .
H88 H 0.731930 0.679906 0.547140 0.065 Uiso 1 1 calc R U . . .
C04Y C 0.1492(8) 0.1926(6) 0.5360(4) 0.060(3) Uani 1 1 d . . . . .
H55 H 0.092829 0.212505 0.520391 0.090 Uiso 1 1 calc R U . . .
H89 H 0.113764 0.170782 0.554182 0.090 Uiso 1 1 calc R U . . .
H90 H 0.185299 0.157716 0.516445 0.090 Uiso 1 1 calc R U . . .
B04Z B 0.8139(9) 0.2163(6) 0.9456(3) 0.037(2) Uani 1 1 d . . . . .
F050 F 0.3149(11) 0.1264(8) 0.5926(4) 0.164(6) Uani 1 1 d . . . . .
B051 B 0.1995(11) 0.6540(5) 0.7003(3) 0.039(2) Uani 1 1 d . . . . .
C052 C 0.3344(8) 0.3269(5) 0.8133(3) 0.019(2) Uani 0.6667 1 d D . P H 1
H05A H 0.330360 0.342732 0.787970 0.023 Uiso 0.6667 1 calc R U P H 1
H05B H 0.360984 0.367342 0.837542 0.023 Uiso 0.6667 1 calc R U P H 1
C053 C 0.9517(13) 0.1464(6) 0.6731(5) 0.071(4) Uani 1 1 d . . . . .
B054 B 0.3328(10) 0.0387(6) 0.9432(4) 0.045(3) Uani 1 1 d . . . . .
C055 C 0.1159(9) 0.1621(7) 0.9734(4) 0.067(4) Uani 1 1 d . . . . .
H05C H 0.118787 0.111651 0.965407 0.100 Uiso 1 1 calc R U . . .
H05D H 0.039183 0.173443 0.967577 0.100 Uiso 1 1 calc R U . . .
H05E H 0.142780 0.181467 1.003170 0.100 Uiso 1 1 calc R U . . .
C057 C 0.2192(12) 0.3363(5) 0.3229(3) 0.054(3) Uani 1 1 d . . . . .
N059 N 0.9752(11) 0.1648(6) 0.7081(5) 0.079(4) Uani 1 1 d . . . . .
B05A B 0.3955(12) 0.1030(8) 0.5661(6) 0.064(4) Uani 1 1 d . . . . .
C05D C 0.1006(15) 0.3330(9) 0.3086(6) 0.117(7) Uani 1 1 d . . . . .
H05F H 0.058724 0.325922 0.330240 0.176 Uiso 1 1 calc R U . . .
H05G H 0.080885 0.294423 0.283172 0.176 Uiso 1 1 calc R U . . .
H05H H 0.082273 0.376577 0.302770 0.176 Uiso 1 1 calc R U . . .
C05G C 0.945(2) 0.1287(9) 0.6240(8) 0.180(13) Uani 1 1 d . . . . .
H05I H 1.018342 0.118067 0.615970 0.270 Uiso 1 1 calc R U . . .
H05J H 0.920625 0.168585 0.615014 0.270 Uiso 1 1 calc R U . . .
H05K H 0.891683 0.088455 0.610623 0.270 Uiso 1 1 calc R U . . .
C0AA C 0.4222(16) 0.8256(16) 0.7001(7) 0.031(7) Uiso 0.25 1 d D . P G 2
H0AA H 0.419418 0.803489 0.722706 0.037 Uiso 0.25 1 calc R U P G 2
H0AB H 0.449916 0.874692 0.713502 0.037 Uiso 0.25 1 calc R U P G 2
C0 C 0.3057(15) 0.2648(14) 0.7909(7) 0.041(6) Uiso 0.3333 1 d D . P H 2
H0A H 0.282938 0.214548 0.780930 0.049 Uiso 0.3333 1 calc R U P H 2
H0B H 0.303520 0.281898 0.766072 0.049 Uiso 0.3333 1 calc R U P H 2
F04R F 0.0611(18) 0.1588(14) 0.0965(8) 0.071(7) Uiso 0.3333 1 d D . P F 2
F04V F 0.2422(18) 0.1383(13) 0.1090(7) 0.070(6) Uiso 0.3333 1 d D . P F 2
F04E F 0.165(4) 0.1965(15) 0.0677(12) 0.134(13) Uiso 0.3333 1 d D . P F 2
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 2.00 -1.00 0.1730
-2.00 -1.00 3.00 0.1970
2.00 1.00 -3.00 0.1890
-1.00 2.00 0.00 0.1570
1.00 -2.00 0.00 0.2000
0.00 -2.00 1.00 0.2270
2.00 -1.00 -1.00 0.2000
2.00 1.00 -2.00 0.1880
1.00 2.00 0.00 0.1810
-1.00 -2.00 0.00 0.1560
-2.00 1.00 1.00 0.2030
3.00 0.00 1.00 0.1830
2.00 1.00 0.00 0.1690
2.00 3.00 2.00 0.1650
2.00 1.00 2.00 0.1450
-2.00 -1.00 -2.00 0.1980
-1.00 1.00 -2.00 0.1760
1.00 -1.00 2.00 0.1910
0.00 0.00 1.00 0.0670
0.00 1.00 4.00 0.0880
0.00 -1.00 3.00 0.1130
0.00 -1.00 -2.00 0.1690
0.00 0.00 -1.00 0.1650
0.00 1.00 -4.00 0.1810
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
P007 Ni01 P005 95.79(7) . . ?
N00R Ni01 P005 171.87(19) . . ?
N00R Ni01 P007 86.94(17) . . ?
N00R Ni01 N010 89.0(3) . . ?
N010 Ni01 P005 90.40(19) . . ?
N010 Ni01 P007 163.4(2) . . ?
P00A Ni02 P00B 95.98(8) . . ?
N00U Ni02 P00A 87.26(18) . . ?
N00U Ni02 P00B 174.63(18) . . ?
N00U Ni02 N011 88.4(3) . . ?
N011 Ni02 P00A 169.3(2) . . ?
N011 Ni02 P00B 89.2(2) . . ?
P008 Ni03 P00C 95.82(8) . . ?
N00N Ni03 P008 90.44(19) . . ?
N00N Ni03 P00C 164.5(2) . . ?
N00Z Ni03 P008 171.9(2) . . ?
N00Z Ni03 P00C 87.1(2) . . ?
N00Z Ni03 N00N 88.6(3) . . ?
P006 Ni04 P009 96.13(7) . . ?
N00P Ni04 P006 167.7(2) . . ?
N00P Ni04 P009 90.5(2) . . ?
N01C Ni04 P006 86.4(2) . . ?
N01C Ni04 P009 173.6(2) . . ?
N01C Ni04 N00P 88.1(3) . . ?
C017 P005 Ni01 110.3(2) . . ?
C01H P005 Ni01 110.7(2) . . ?
C01H P005 C017 105.2(3) . . ?
C01L P005 Ni01 120.9(2) . . ?
C01L P005 C017 104.1(3) . . ?
C01L P005 C01H 104.4(3) . . ?
C01K P006 Ni04 119.5(3) . . ?
C01K P006 C01P 108.9(4) . . ?
C01K P006 C02F 106.1(3) . . ?
C01P P006 Ni04 109.5(2) . . ?
C02F P006 Ni04 105.4(3) . . ?
C02F P006 C01P 106.7(3) . . ?
C01N P007 Ni01 110.9(2) . . ?
C01N P007 C02A 108.5(3) . . ?
C02A P007 Ni01 102.6(3) . . ?
C03K P007 Ni01 119.3(2) . . ?
C03K P007 C01N 108.8(3) . . ?
C03K P007 C02A 106.0(3) . . ?
C01F P008 Ni03 110.8(2) . . ?
C01F P008 C01S 104.4(3) . . ?
C01S P008 Ni03 111.0(2) . . ?
C021 P008 Ni03 121.1(3) . . ?
C021 P008 C01F 104.7(4) . . ?
C021 P008 C01S 103.4(3) . . ?
C01M P009 Ni04 109.1(2) . . ?
C01M P009 C02D 105.0(3) . . ?
C02D P009 Ni04 111.9(3) . . ?
C02Q P009 Ni04 120.2(3) . . ?
C02Q P009 C01M 105.1(4) . . ?
C02Q P009 C02D 104.3(4) . . ?
C01X P00A Ni02 108.1(2) . . ?
C01X P00A C02I 107.6(3) . . ?
C02I P00A Ni02 106.4(2) . . ?
C036 P00A Ni02 119.5(3) . . ?
C036 P00A C01X 108.9(4) . . ?
C036 P00A C02I 105.7(4) . . ?
C01Z P00B Ni02 108.4(3) . . ?
C026 P00B Ni02 112.7(2) . . ?
C026 P00B C01Z 105.8(3) . . ?
C03S P00B Ni02 121.0(3) . . ?
C03S P00B C01Z 104.8(4) . . ?
C03S P00B C026 103.0(4) . . ?
C02M P00C Ni03 104.3(2) . . ?
C03L P00C Ni03 109.6(3) . . ?
C03L P00C C02M 108.3(3) . . ?
C04L P00C Ni03 119.0(3) . . ?
C04L P00C C02M 106.2(4) . . ?
C04L P00C C03L 108.8(5) . . ?
C01Y N00N Ni03 161.0(7) . . ?
C045 N00P Ni04 168.1(7) . . ?
C01G N00R Ni01 175.6(6) . . ?
C032 N00U Ni02 170.6(6) . . ?
C039 N00Z Ni03 171.9(7) . . ?
C01B N010 Ni01 163.1(6) . . ?
C04K N011 Ni02 167.1(7) . . ?
P005 C017 H017 106.2 . . ?
C01W C017 P005 112.4(5) . . ?
C01W C017 H017 106.2 . . ?
C03D C017 P005 114.4(5) . . ?
C03D C017 H017 106.2 . . ?
C03D C017 C01W 110.7(7) . . ?
H01A C019 H01B 108.1 . . ?
C01V C019 H01A 109.5 . . ?
C01V C019 H01B 109.5 . . ?
C01V C019 C01X 110.5(6) . . ?
C01X C019 H01A 109.5 . . ?
C01X C019 H01B 109.5 . . ?
N010 C01B C03B 179.4(10) . . ?
C01R N01C Ni04 173.8(7) . . ?
H01H C01D H01I 108.2 . . ?
C01L C01D H01H 109.7 . . ?
C01L C01D H01I 109.7 . . ?
C01L C01D C03K 109.8(6) . . ?
C03K C01D H01H 109.7 . . ?
C03K C01D H01I 109.7 . . ?
P008 C01F H01G 107.3 . . ?
C025 C01F P008 112.8(5) . . ?
C025 C01F H01G 107.3 . . ?
C025 C01F C02E 109.9(6) . . ?
C02E C01F P008 111.8(5) . . ?
C02E C01F H01G 107.3 . . ?
N00R C01G C01Q 178.8(8) . . ?
P005 C01H H01J 107.4 . . ?
C024 C01H P005 110.7(5) . . ?
C024 C01H H01J 107.4 . . ?
C024 C01H C028 109.7(6) . . ?
C028 C01H P005 113.9(5) . . ?
C028 C01H H01J 107.4 . . ?
H01V C01I H01W 108.1 . . ?
C01P C01I H01V 109.5 . . ?
C01P C01I H01W 109.5 . . ?
C01P C01I C03O 110.6(6) . . ?
C03O C01I H01V 109.5 . . ?
C03O C01I H01W 109.5 . . ?
H01C C01J H01D 108.1 . . ?
C01V C01J H01C 109.6 . . ?
C01V C01J H01D 109.6 . . ?
C01V C01J C038 110.5(6) . . ?
C038 C01J H01C 109.6 . . ?
C038 C01J H01D 109.6 . . ?
P006 C01K H01Y 108.7 . . ?
P006 C01K H 108.7 . . ?
H01Y C01K H 107.6 . . ?
C02T C01K P006 114.3(5) . . ?
C02T C01K H01Y 108.7 . . ?
C02T C01K H 108.7 . . ?
P005 C01L H01K 107.8 . . ?
P005 C01L H01L 107.8 . . ?
C01D C01L P005 117.9(5) . . ?
C01D C01L H01K 107.8 . . ?
C01D C01L H01L 107.8 . . ?
H01K C01L H01L 107.2 . . ?
P009 C01M H01 107.2 . . ?
C02K C01M P009 112.4(5) . . ?
C02K C01M H01 107.2 . . ?
C02X C01M P009 110.5(5) . . ?
C02X C01M H01 107.2 . . ?
C02X C01M C02K 111.9(6) . . ?
P007 C01N H01N 106.2 . . ?
C01O C01N P007 112.8(5) . . ?
C01O C01N H01N 106.2 . . ?
C02O C01N P007 115.0(5) . . ?
C02O C01N H01N 106.2 . . ?
C02O C01N C01O 109.6(6) . . ?
C01N C01O H01M 109.5 . . ?
C01N C01O H01O 109.5 . . ?
H01M C01O H01O 108.1 . . ?
C03M C01O C01N 110.5(6) . . ?
C03M C01O H01M 109.5 . . ?
C03M C01O H01O 109.5 . . ?
P006 C01P H30 107.2 . . ?
C01I C01P P006 111.5(5) . . ?
C01I C01P H30 107.2 . . ?
C01U C01P P006 114.5(5) . . ?
C01U C01P C01I 108.9(6) . . ?
C01U C01P H30 107.2 . . ?
C01G C01Q H01P 109.5 . . ?
C01G C01Q H01Q 109.5 . . ?
C01G C01Q H01R 109.5 . . ?
H01P C01Q H01Q 109.5 . . ?
H01P C01Q H01R 109.5 . . ?
H01Q C01Q H01R 109.5 . . ?
N01C C01R C04S 178.3(9) . . ?
P008 C01S H01S 105.8 . . ?
C04N C01S P008 113.9(5) . . ?
C04N C01S H01S 105.8 . . ?
C04N C01S C04P 110.3(8) . . ?
C04P C01S P008 114.5(5) . . ?
C04P C01S H01S 105.8 . . ?
C01P C01U H31 109.5 . . ?
C01P C01U HA 109.5 . . ?
C01P C01U C03F 110.9(6) . . ?
H31 C01U HA 108.0 . . ?
C03F C01U H31 109.5 . . ?
C03F C01U HA 109.5 . . ?
C019 C01V H01E 109.4 . . ?
C019 C01V H01F 109.4 . . ?
C01J C01V C019 111.2(6) . . ?
C01J C01V H01E 109.4 . . ?
C01J C01V H01F 109.4 . . ?
H01E C01V H01F 108.0 . . ?
C017 C01W H01T 109.7 . . ?
C017 C01W H01U 109.7 . . ?
C017 C01W C047 109.8(7) . . ?
H01T C01W H01U 108.2 . . ?
C047 C01W H01T 109.7 . . ?
C047 C01W H01U 109.7 . . ?
P00A C01X H01X 106.6 . . ?
C019 C01X P00A 111.8(5) . . ?
C019 C01X H01X 106.6 . . ?
C02H C01X P00A 115.0(5) . . ?
C02H C01X C019 109.7(6) . . ?
C02H C01X H01X 106.6 . . ?
N00N C01Y C04T 177.8(10) . . ?
P00B C01Z H01Z 106.9 . . ?
C023 C01Z P00B 113.7(6) . . ?
C023 C01Z H01Z 106.9 . . ?
C02W C01Z P00B 111.3(5) . . ?
C02W C01Z H01Z 106.9 . . ?
C02W C01Z C023 110.7(6) . . ?
H10 C020 HB 108.1 . . ?
C047 C020 H10 109.5 . . ?
C047 C020 HB 109.5 . . ?
C047 C020 C049 110.5(7) . . ?
C049 C020 H10 109.5 . . ?
C049 C020 HB 109.5 . . ?
P008 C021 H02R 107.8 . . ?
P008 C021 H02S 107.8 . . ?
P008 C021 H02T 107.7 . . ?
P008 C021 H02U 107.7 . . ?
H02R C021 H02S 107.2 . . ?
H02T C021 H02U 107.1 . . ?
C04I C021 P008 118.0(6) . . ?
C04I C021 H02R 107.8 . . ?
C04I C021 H02S 107.8 . . ?
C0AA C021 P008 118.3(13) . . ?
C0AA C021 H02T 107.7 . . ?
C0AA C021 H02U 107.7 . . ?
H02A C022 H02B 108.0 . . ?
C02I C022 H02A 109.4 . . ?
C02I C022 H02B 109.4 . . ?
C02I C022 C02L 111.1(6) . . ?
C02L C022 H02A 109.4 . . ?
C02L C022 H02B 109.4 . . ?
C01Z C023 H02C 109.6 . . ?
C01Z C023 H02D 109.6 . . ?
H02C C023 H02D 108.1 . . ?
C033 C023 C01Z 110.3(7) . . ?
C033 C023 H02C 109.6 . . ?
C033 C023 H02D 109.6 . . ?
C01H C024 H11 109.5 . . ?
C01H C024 HC 109.5 . . ?
H11 C024 HC 108.0 . . ?
C03Z C024 C01H 110.9(6) . . ?
C03Z C024 H11 109.5 . . ?
C03Z C024 HC 109.5 . . ?
C01F C025 H02V 109.6 . . ?
C01F C025 H02W 109.6 . . ?
H02V C025 H02W 108.1 . . ?
C037 C025 C01F 110.3(7) . . ?
C037 C025 H02V 109.6 . . ?
C037 C025 H02W 109.6 . . ?
P00B C026 H026 105.8 . . ?
C02S C026 P00B 114.0(5) . . ?
C02S C026 H026 105.8 . . ?
C03G C026 P00B 114.7(5) . . ?
C03G C026 H026 105.8 . . ?
C03G C026 C02S 109.9(7) . . ?
C01H C028 H12 109.5 . . ?
C01H C028 HD 109.5 . . ?
H12 C028 HD 108.1 . . ?
C040 C028 C01H 110.8(7) . . ?
C040 C028 H12 109.5 . . ?
C040 C028 HD 109.5 . . ?
H32 C029 HE 108.1 . . ?
C02D C029 H32 109.5 . . ?
C02D C029 HE 109.5 . . ?
C02D C029 C03H 110.7(7) . . ?
C03H C029 H32 109.5 . . ?
C03H C029 HE 109.5 . . ?
P007 C02A H13 107.1 . . ?
C02G C02A P007 112.9(5) . . ?
C02G C02A H13 107.1 . . ?
C04A C02A P007 111.7(5) . . ?
C04A C02A H13 107.1 . . ?
C04A C02A C02G 110.7(6) . . ?
H33 C02B HF 108.2 . . ?
C02D C02B H33 109.6 . . ?
C02D C02B HF 109.6 . . ?
C02N C02B H33 109.6 . . ?
C02N C02B HF 109.6 . . ?
C02N C02B C02D 110.1(6) . . ?
H14 C02C HG 108.1 . . ?
C03M C02C H14 109.5 . . ?
C03M C02C HG 109.5 . . ?
C048 C02C H14 109.5 . . ?
C048 C02C HG 109.5 . . ?
C048 C02C C03M 110.5(7) . . ?
P009 C02D H34 106.5 . . ?
C029 C02D P009 115.0(5) . . ?
C029 C02D C02B 109.7(7) . . ?
C029 C02D H34 106.5 . . ?
C02B C02D P009 112.2(5) . . ?
C02B C02D H34 106.5 . . ?
C01F C02E H02X 110.1 . . ?
C01F C02E H02Y 110.1 . . ?
H02X C02E H02Y 108.4 . . ?
C03X C02E C01F 108.2(6) . . ?
C03X C02E H02X 110.1 . . ?
C03X C02E H02Y 110.1 . . ?
P006 C02F H35 107.5 . . ?
C030 C02F P006 110.8(5) . . ?
C030 C02F H35 107.5 . . ?
C03T C02F P006 114.5(5) . . ?
C03T C02F H35 107.5 . . ?
C03T C02F C030 108.8(6) . . ?
C02A C02G H15 109.8 . . ?
C02A C02G HH 109.8 . . ?
H15 C02G HH 108.2 . . ?
C03W C02G C02A 109.5(7) . . ?
C03W C02G H15 109.8 . . ?
C03W C02G HH 109.8 . . ?
C01X C02H H02E 109.4 . . ?
C01X C02H H02F 109.4 . . ?
H02E C02H H02F 108.0 . . ?
C038 C02H C01X 111.3(6) . . ?
C038 C02H H02E 109.4 . . ?
C038 C02H H02F 109.4 . . ?
P00A C02I H02I 106.9 . . ?
C022 C02I P00A 112.9(5) . . ?
C022 C02I H02I 106.9 . . ?
C02J C02I P00A 114.0(5) . . ?
C02J C02I C022 108.9(6) . . ?
C02J C02I H02I 106.9 . . ?
C02I C02J H02G 109.7 . . ?
C02I C02J H02H 109.7 . . ?
H02G C02J H02H 108.2 . . ?
C03P C02J C02I 109.9(7) . . ?
C03P C02J H02G 109.7 . . ?
C03P C02J H02H 109.7 . . ?
C01M C02K H36 109.6 . . ?
C01M C02K HI 109.6 . . ?
C01M C02K C03A 110.4(7) . . ?
H36 C02K HI 108.1 . . ?
C03A C02K H36 109.6 . . ?
C03A C02K HI 109.6 . . ?
C022 C02L H02J 109.4 . . ?
C022 C02L H02K 109.4 . . ?
H02J C02L H02K 108.0 . . ?
C02Y C02L C022 111.3(7) . . ?
C02Y C02L H02J 109.4 . . ?
C02Y C02L H02K 109.4 . . ?
P00C C02M H02Z 106.9 . . ?
C02U C02M P00C 114.0(5) . . ?
C02U C02M H02Z 106.9 . . ?
C02Z C02M P00C 111.4(5) . . ?
C02Z C02M H02Z 106.9 . . ?
C02Z C02M C02U 110.4(6) . . ?
C02B C02N H37 109.1 . . ?
C02B C02N HJ 109.1 . . ?
C02B C02N C03J 112.3(7) . . ?
H37 C02N HJ 107.9 . . ?
C03J C02N H37 109.1 . . ?
C03J C02N HJ 109.1 . . ?
C01N C02O H16 109.4 . . ?
C01N C02O HK 109.4 . . ?
H16 C02O HK 108.0 . . ?
C048 C02O C01N 111.1(7) . . ?
C048 C02O H16 109.4 . . ?
C048 C02O HK 109.4 . . ?
H38 C02P HL 108.0 . . ?
C03F C02P H38 109.4 . . ?
C03F C02P HL 109.4 . . ?
C03O C02P H38 109.4 . . ?
C03O C02P HL 109.4 . . ?
C03O C02P C03F 111.3(6) . . ?
P009 C02Q H39 108.1 . . ?
P009 C02Q HM 108.1 . . ?
H39 C02Q HM 107.3 . . ?
C02T C02Q P009 116.9(5) . . ?
C02T C02Q H39 108.1 . . ?
C02T C02Q HM 108.1 . . ?
H02 C02R HN 107.9 . . ?
C02Z C02R H02 109.1 . . ?
C02Z C02R HN 109.1 . . ?
C03U C02R H02 109.1 . . ?
C03U C02R HN 109.1 . . ?
C03U C02R C02Z 112.4(7) . . ?
C026 C02S H02L 109.5 . . ?
C026 C02S H02M 109.5 . . ?
H02L C02S H02M 108.1 . . ?
C03Y C02S C026 110.8(7) . . ?
C03Y C02S H02L 109.5 . . ?
C03Y C02S H02M 109.5 . . ?
C01K C02T H40 109.2 . . ?
C01K C02T HO 109.2 . . ?
C02Q C02T C01K 112.1(6) . . ?
C02Q C02T H40 109.2 . . ?
C02Q C02T HO 109.2 . . ?
H40 C02T HO 107.9 . . ?
C02M C02U H1 109.6 . . ?
C02M C02U HP 109.6 . . ?
H1 C02U HP 108.1 . . ?
C03I C02U C02M 110.3(7) . . ?
C03I C02U H1 109.6 . . ?
C03I C02U HP 109.6 . . ?
H41 C02V HQ 107.9 . . ?
C034 C02V H41 109.2 . . ?
C034 C02V HQ 109.2 . . ?
C03V C02V H41 109.2 . . ?
C03V C02V HQ 109.2 . . ?
C03V C02V C034 111.9(7) . . ?
C01Z C02W H02N 109.6 . . ?
C01Z C02W H02O 109.6 . . ?
H02N C02W H02O 108.1 . . ?
C042 C02W C01Z 110.4(6) . . ?
C042 C02W H02N 109.6 . . ?
C042 C02W H02O 109.6 . . ?
C01M C02X H42 109.7 . . ?
C01M C02X HR 109.7 . . ?
C01M C02X C04G 109.6(7) . . ?
H42 C02X HR 108.2 . . ?
C04G C02X H42 109.7 . . ?
C04G C02X HR 109.7 . . ?
C02L C02Y H02P 109.3 . . ?
C02L C02Y H02Q 109.3 . . ?
C02L C02Y C03P 111.6(7) . . ?
H02P C02Y H02Q 108.0 . . ?
C03P C02Y H02P 109.3 . . ?
C03P C02Y H02Q 109.3 . . ?
C02M C02Z C02R 109.6(7) . . ?
C02M C02Z H2 109.7 . . ?
C02M C02Z HS 109.7 . . ?
C02R C02Z H2 109.7 . . ?
C02R C02Z HS 109.7 . . ?
H2 C02Z HS 108.2 . . ?
C02F C030 H43 109.6 . . ?
C02F C030 HT 109.6 . . ?
C02F C030 C03V 110.2(6) . . ?
H43 C030 HT 108.1 . . ?
C03V C030 H43 109.6 . . ?
C03V C030 HT 109.6 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C032 C031 H03A 109.5 . . ?
C032 C031 H03B 109.5 . . ?
C032 C031 H03C 109.5 . . ?
N00U C032 C031 178.4(9) . . ?
C023 C033 H03D 109.4 . . ?
C023 C033 H03E 109.4 . . ?
C023 C033 C03Q 111.0(7) . . ?
H03D C033 H03E 108.0 . . ?
C03Q C033 H03D 109.4 . . ?
C03Q C033 H03E 109.4 . . ?
C02V C034 H44 109.4 . . ?
C02V C034 HU 109.4 . . ?
C02V C034 C03T 111.2(7) . . ?
H44 C034 HU 108.0 . . ?
C03T C034 H44 109.4 . . ?
C03T C034 HU 109.4 . . ?
H03Z C035 HV 109.5 . . ?
H03Z C035 HW 109.5 . . ?
HV C035 HW 109.5 . . ?
C039 C035 H03Z 109.5 . . ?
C039 C035 HV 109.5 . . ?
C039 C035 HW 109.5 . . ?
P00A C036 H03F 107.9 . . ?
P00A C036 H03G 107.9 . . ?
P00A C036 H03H 106.6 . . ?
P00A C036 H03I 106.6 . . ?
H03F C036 H03G 107.2 . . ?
H03H C036 H03I 106.5 . . ?
C052 C036 P00A 117.7(6) . . ?
C052 C036 H03F 107.9 . . ?
C052 C036 H03G 107.9 . . ?
C0 C036 P00A 123.1(13) . . ?
C0 C036 H03H 106.6 . . ?
C0 C036 H03I 106.6 . . ?
C025 C037 H03 109.6 . . ?
C025 C037 HX 109.6 . . ?
H03 C037 HX 108.1 . . ?
C041 C037 C025 110.2(7) . . ?
C041 C037 H03 109.6 . . ?
C041 C037 HX 109.6 . . ?
C01J C038 H03J 109.2 . . ?
C01J C038 H03K 109.2 . . ?
C02H C038 C01J 112.0(6) . . ?
C02H C038 H03J 109.2 . . ?
C02H C038 H03K 109.2 . . ?
H03J C038 H03K 107.9 . . ?
N00Z C039 C035 178.8(9) . . ?
C02K C03A H45 109.5 . . ?
C02K C03A HY 109.5 . . ?
H45 C03A HY 108.1 . . ?
C043 C03A C02K 110.6(7) . . ?
C043 C03A H45 109.5 . . ?
C043 C03A HY 109.5 . . ?
C01B C03B H17 109.5 . . ?
C01B C03B HZ 109.5 . . ?
C01B C03B H56 109.5 . . ?
H17 C03B HZ 109.5 . . ?
H17 C03B H56 109.5 . . ?
HZ C03B H56 109.5 . . ?
H3 C03C H57 108.0 . . ?
C04J C03C H3 109.3 . . ?
C04J C03C H57 109.3 . . ?
C04J C03C C04X 111.6(8) . . ?
C04X C03C H3 109.3 . . ?
C04X C03C H57 109.3 . . ?
C017 C03D H18 109.4 . . ?
C017 C03D H58 109.4 . . ?
C017 C03D C049 111.0(7) . . ?
H18 C03D H58 108.0 . . ?
C049 C03D H18 109.4 . . ?
C049 C03D H58 109.4 . . ?
H4 C03E H59 108.1 . . ?
C03L C03E H4 109.5 . . ?
C03L C03E H59 109.5 . . ?
C03R C03E H4 109.5 . . ?
C03R C03E H59 109.5 . . ?
C03R C03E C03L 110.7(7) . . ?
C01U C03F C02P 109.4(6) . . ?
C01U C03F H46 109.8 . . ?
C01U C03F H60 109.8 . . ?
C02P C03F H46 109.8 . . ?
C02P C03F H60 109.8 . . ?
H46 C03F H60 108.2 . . ?
C026 C03G H03L 109.6 . . ?
C026 C03G H03M 109.6 . . ?
C026 C03G C04O 110.1(7) . . ?
H03L C03G H03M 108.2 . . ?
C04O C03G H03L 109.6 . . ?
C04O C03G H03M 109.6 . . ?
C029 C03H H47 109.6 . . ?
C029 C03H H61 109.6 . . ?
H47 C03H H61 108.1 . . ?
C03J C03H C029 110.2(7) . . ?
C03J C03H H47 109.6 . . ?
C03J C03H H61 109.6 . . ?
C02U C03I H5 109.3 . . ?
C02U C03I H62 109.3 . . ?
C02U C03I C03U 111.4(7) . . ?
H5 C03I H62 108.0 . . ?
C03U C03I H5 109.3 . . ?
C03U C03I H62 109.3 . . ?
C02N C03J H48 109.6 . . ?
C02N C03J H63 109.6 . . ?
C03H C03J C02N 110.1(6) . . ?
C03H C03J H48 109.6 . . ?
C03H C03J H63 109.6 . . ?
H48 C03J H63 108.2 . . ?
P007 C03K H19 108.4 . . ?
P007 C03K H64 108.4 . . ?
C01D C03K P007 115.5(5) . . ?
C01D C03K H19 108.4 . . ?
C01D C03K H64 108.4 . . ?
H19 C03K H64 107.5 . . ?
P00C C03L H6 106.6 . . ?
C03E C03L P00C 111.8(6) . . ?
C03E C03L H6 106.6 . . ?
C03E C03L C04F 111.5(7) . . ?
C04F C03L P00C 113.2(7) . . ?
C04F C03L H6 106.6 . . ?
C01O C03M H20 109.1 . . ?
C01O C03M H65 109.1 . . ?
C02C C03M C01O 112.6(7) . . ?
C02C C03M H20 109.1 . . ?
C02C C03M H65 109.1 . . ?
H20 C03M H65 107.8 . . ?
H03N C03N H03O 108.2 . . ?
C03Y C03N H03N 109.7 . . ?
C03Y C03N H03O 109.7 . . ?
C04O C03N H03N 109.7 . . ?
C04O C03N H03O 109.7 . . ?
C04O C03N C03Y 109.9(8) . . ?
C01I C03O H49 109.8 . . ?
C01I C03O H66 109.8 . . ?
C02P C03O C01I 109.3(6) . . ?
C02P C03O H49 109.8 . . ?
C02P C03O H66 109.8 . . ?
H49 C03O H66 108.3 . . ?
C02J C03P C02Y 111.4(7) . . ?
C02J C03P H03P 109.4 . . ?
C02J C03P H03Q 109.4 . . ?
C02Y C03P H03P 109.4 . . ?
C02Y C03P H03Q 109.4 . . ?
H03P C03P H03Q 108.0 . . ?
C033 C03Q H03R 109.4 . . ?
C033 C03Q H03S 109.4 . . ?
H03R C03Q H03S 108.0 . . ?
C042 C03Q C033 111.2(7) . . ?
C042 C03Q H03R 109.4 . . ?
C042 C03Q H03S 109.4 . . ?
C03E C03R H7 108.9 . . ?
C03E C03R H67 108.9 . . ?
C03E C03R C04E 113.2(8) . . ?
H7 C03R H67 107.8 . . ?
C04E C03R H7 108.9 . . ?
C04E C03R H67 108.9 . . ?
P00B C03S H03T 108.2 . . ?
P00B C03S H03U 108.2 . . ?
P00B C03S H03V 107.6 . . ?
P00B C03S H03W 107.6 . . ?
H03T C03S H03U 107.3 . . ?
H03V C03S H03W 107.0 . . ?
C052 C03S P00B 116.5(6) . . ?
C052 C03S H03T 108.2 . . ?
C052 C03S H03U 108.2 . . ?
C0 C03S P00B 118.9(11) . . ?
C0 C03S H03V 107.6 . . ?
C0 C03S H03W 107.6 . . ?
C02F C03T H50 109.4 . . ?
C02F C03T H68 109.4 . . ?
C034 C03T C02F 111.3(7) . . ?
C034 C03T H50 109.4 . . ?
C034 C03T H68 109.4 . . ?
H50 C03T H68 108.0 . . ?
C02R C03U C03I 111.1(7) . . ?
C02R C03U H8 109.4 . . ?
C02R C03U H69 109.4 . . ?
C03I C03U H8 109.4 . . ?
C03I C03U H69 109.4 . . ?
H8 C03U H69 108.0 . . ?
C02V C03V C030 112.6(7) . . ?
C02V C03V H51 109.1 . . ?
C02V C03V H70 109.1 . . ?
C030 C03V H51 109.1 . . ?
C030 C03V H70 109.1 . . ?
H51 C03V H70 107.8 . . ?
C02G C03W H21 109.2 . . ?
C02G C03W H71 109.2 . . ?
H21 C03W H71 107.9 . . ?
C04B C03W C02G 112.2(7) . . ?
C04B C03W H21 109.2 . . ?
C04B C03W H71 109.2 . . ?
C02E C03X H9 109.5 . . ?
C02E C03X H72 109.5 . . ?
C02E C03X C041 110.5(8) . . ?
H9 C03X H72 108.1 . . ?
C041 C03X H9 109.5 . . ?
C041 C03X H72 109.5 . . ?
C02S C03Y H03X 109.4 . . ?
C02S C03Y H03Y 109.4 . . ?
C03N C03Y C02S 111.0(7) . . ?
C03N C03Y H03X 109.4 . . ?
C03N C03Y H03Y 109.4 . . ?
H03X C03Y H03Y 108.0 . . ?
C024 C03Z H22 109.4 . . ?
C024 C03Z H73 109.4 . . ?
C024 C03Z C04C 110.9(8) . . ?
H22 C03Z H73 108.0 . . ?
C04C C03Z H22 109.4 . . ?
C04C C03Z H73 109.4 . . ?
C028 C040 H04 109.6 . . ?
C028 C040 H74 109.6 . . ?
H04 C040 H74 108.1 . . ?
C04C C040 C028 110.5(7) . . ?
C04C C040 H04 109.6 . . ?
C04C C040 H74 109.6 . . ?
C037 C041 C03X 110.4(7) . . ?
C037 C041 H04E 109.6 . . ?
C037 C041 H04F 109.6 . . ?
C03X C041 H04E 109.6 . . ?
C03X C041 H04F 109.6 . . ?
H04E C041 H04F 108.1 . . ?
C02W C042 H04A 109.4 . . ?
C02W C042 H04B 109.4 . . ?
C03Q C042 C02W 111.1(8) . . ?
C03Q C042 H04A 109.4 . . ?
C03Q C042 H04B 109.4 . . ?
H04A C042 H04B 108.0 . . ?
C03A C043 H52 109.4 . . ?
C03A C043 H75 109.4 . . ?
H52 C043 H75 108.0 . . ?
C04G C043 C03A 111.2(7) . . ?
C04G C043 H52 109.4 . . ?
C04G C043 H75 109.4 . . ?
N00P C045 C04Y 178.5(11) . . ?
H23 C046 H76 108.1 . . ?
C04A C046 H23 109.5 . . ?
C04A C046 H76 109.5 . . ?
C04B C046 H23 109.5 . . ?
C04B C046 H76 109.5 . . ?
C04B C046 C04A 110.7(7) . . ?
C01W C047 H24 109.0 . . ?
C01W C047 H77 109.0 . . ?
C020 C047 C01W 113.1(7) . . ?
C020 C047 H24 109.0 . . ?
C020 C047 H77 109.0 . . ?
H24 C047 H77 107.8 . . ?
C02C C048 C02O 112.2(7) . . ?
C02C C048 H25 109.2 . . ?
C02C C048 H78 109.2 . . ?
C02O C048 H25 109.2 . . ?
C02O C048 H78 109.2 . . ?
H25 C048 H78 107.9 . . ?
C020 C049 C03D 111.3(8) . . ?
C020 C049 H26 109.4 . . ?
C020 C049 H79 109.4 . . ?
C03D C049 H26 109.4 . . ?
C03D C049 H79 109.4 . . ?
H26 C049 H79 108.0 . . ?
C02A C04A C046 110.9(7) . . ?
C02A C04A H27 109.5 . . ?
C02A C04A H80 109.5 . . ?
C046 C04A H27 109.5 . . ?
C046 C04A H80 109.5 . . ?
H27 C04A H80 108.1 . . ?
C03W C04B H28 109.5 . . ?
C03W C04B H81 109.5 . . ?
C046 C04B C03W 110.6(8) . . ?
C046 C04B H28 109.5 . . ?
C046 C04B H81 109.5 . . ?
H28 C04B H81 108.1 . . ?
C03Z C04C H29 109.5 . . ?
C03Z C04C H82 109.5 . . ?
C040 C04C C03Z 110.9(7) . . ?
C040 C04C H29 109.5 . . ?
C040 C04C H82 109.5 . . ?
H29 C04C H82 108.0 . . ?
C03R C04E H04G 110.0 . . ?
C03R C04E H04H 110.0 . . ?
C03R C04E C04M 108.4(7) . . ?
H04G C04E H04H 108.4 . . ?
C04M C04E H04G 110.0 . . ?
C04M C04E H04H 110.0 . . ?
C03L C04F H04I 110.0 . . ?
C03L C04F H04J 110.0 . . ?
C03L C04F C04M 108.5(8) . . ?
H04I C04F H04J 108.4 . . ?
C04M C04F H04I 110.0 . . ?
C04M C04F H04J 110.0 . . ?
C02X C04G H53 109.2 . . ?
C02X C04G H83 109.2 . . ?
C043 C04G C02X 112.0(7) . . ?
C043 C04G H53 109.2 . . ?
C043 C04G H83 109.2 . . ?
H53 C04G H83 107.9 . . ?
F00I B04H F00O 109.1(8) . . ?
F00X B04H F00I 108.2(9) . . ?
F00X B04H F00O 109.3(8) . . ?
F00X B04H F015 107.4(9) . . ?
F015 B04H F00I 111.4(8) . . ?
F015 B04H F00O 111.3(9) . . ?
C021 C04I H04K 108.2 . . ?
C021 C04I H04L 108.2 . . ?
H04K C04I H04L 107.3 . . ?
C04L C04I C021 116.5(8) . . ?
C04L C04I H04K 108.2 . . ?
C04L C04I H04L 108.2 . . ?
C03C C04J H04M 109.3 . . ?
C03C C04J H04N 109.3 . . ?
C03C C04J C04N 111.4(8) . . ?
H04M C04J H04N 108.0 . . ?
C04N C04J H04M 109.3 . . ?
C04N C04J H04N 109.3 . . ?
N011 C04K C055 176.5(9) . . ?
P00C C04L H04O 107.7 . . ?
P00C C04L H04P 107.7 . . ?
P00C C04L H04Q 106.4 . . ?
P00C C04L H04R 106.4 . . ?
C04I C04L P00C 118.4(7) . . ?
C04I C04L H04O 107.7 . . ?
C04I C04L H04P 107.7 . . ?
H04O C04L H04P 107.1 . . ?
H04Q C04L H04R 106.4 . . ?
C0AA C04L P00C 123.9(14) . . ?
C0AA C04L H04Q 106.4 . . ?
C0AA C04L H04R 106.4 . . ?
C04E C04M C04F 111.4(8) . . ?
C04E C04M H04S 109.3 . . ?
C04E C04M H04T 109.3 . . ?
C04F C04M H04S 109.3 . . ?
C04F C04M H04T 109.3 . . ?
H04S C04M H04T 108.0 . . ?
C01S C04N C04J 111.0(7) . . ?
C01S C04N H04U 109.4 . . ?
C01S C04N H04V 109.4 . . ?
C04J C04N H04U 109.4 . . ?
C04J C04N H04V 109.4 . . ?
H04U C04N H04V 108.0 . . ?
C03G C04O H04C 109.4 . . ?
C03G C04O H04D 109.4 . . ?
C03N C04O C03G 111.2(8) . . ?
C03N C04O H04C 109.4 . . ?
C03N C04O H04D 109.4 . . ?
H04C C04O H04D 108.0 . . ?
C01S C04P H04W 109.4 . . ?
C01S C04P H04X 109.4 . . ?
H04W C04P H04X 108.0 . . ?
C04X C04P C01S 111.2(8) . . ?
C04X C04P H04W 109.4 . . ?
C04X C04P H04X 109.4 . . ?
F00E B04R F04U 109.3(10) . . ?
F00E B04R F04V 103.6(12) . . ?
F04D B04R F00E 113.9(9) . . ?
F04D B04R F04Q 111.6(13) . . ?
F04D B04R F04U 119.3(13) . . ?
F04Q B04R F00E 105.2(9) . . ?
F04Q B04R F04U 95.2(12) . . ?
F04R B04R F00E 119.0(15) . . ?
F04R B04R F04V 111.4(17) . . ?
F04E B04R F00E 118(2) . . ?
F04E B04R F04R 95(2) . . ?
F04E B04R F04V 110(2) . . ?
C01R C04S H54 109.5 . . ?
C01R C04S H84 109.5 . . ?
C01R C04S H85 109.5 . . ?
H54 C04S H84 109.5 . . ?
H54 C04S H85 109.5 . . ?
H84 C04S H85 109.5 . . ?
C01Y C04T H04Y 109.5 . . ?
C01Y C04T H86 109.5 . . ?
C01Y C04T H87 109.5 . . ?
H04Y C04T H86 109.5 . . ?
H04Y C04T H87 109.5 . . ?
H86 C04T H87 109.5 . . ?
F00M B04V F00S 111.0(8) . . ?
F00M B04V F013 109.0(9) . . ?
F00M B04V F016 111.0(9) . . ?
F013 B04V F00S 109.6(9) . . ?
F016 B04V F00S 109.2(9) . . ?
F016 B04V F013 106.9(9) . . ?
F00K B04W F00L 108.9(9) . . ?
F00K B04W F00Y 106.2(9) . . ?
F00K B04W F01A 113.3(10) . . ?
F00L B04W F00Y 107.8(9) . . ?
F01A B04W F00L 109.0(8) . . ?
F01A B04W F00Y 111.5(9) . . ?
C03C C04X C04P 111.5(9) . . ?
C03C C04X H04Z 109.3 . . ?
C03C C04X H88 109.3 . . ?
C04P C04X H04Z 109.3 . . ?
C04P C04X H88 109.3 . . ?
H04Z C04X H88 108.0 . . ?
C045 C04Y H55 109.5 . . ?
C045 C04Y H89 109.5 . . ?
C045 C04Y H90 109.5 . . ?
H55 C04Y H89 109.5 . . ?
H55 C04Y H90 109.5 . . ?
H89 C04Y H90 109.5 . . ?
F00D B04Z F00H 107.9(8) . . ?
F00F B04Z F00D 108.8(8) . . ?
F00F B04Z F00H 108.3(7) . . ?
F00V B04Z F00D 110.4(7) . . ?
F00V B04Z F00F 112.5(9) . . ?
F00V B04Z F00H 108.7(8) . . ?
F00T B051 F018 110.1(9) . . ?
F00W B051 F00T 109.5(8) . . ?
F00W B051 F018 109.1(9) . . ?
F014 B051 F00T 108.7(9) . . ?
F014 B051 F00W 112.7(10) . . ?
F014 B051 F018 106.6(9) . . ?
C036 C052 C03S 113.6(8) . . ?
C036 C052 H05A 108.8 . . ?
C036 C052 H05B 108.8 . . ?
C03S C052 H05A 108.8 . . ?
C03S C052 H05B 108.8 . . ?
H05A C052 H05B 107.7 . . ?
N059 C053 C05G 167.3(19) . . ?
F00G B054 F012 106.0(8) . . ?
F00J B054 F00G 108.7(10) . . ?
F00J B054 F012 109.8(8) . . ?
F00J B054 F01E 110.6(9) . . ?
F01E B054 F00G 110.5(8) . . ?
F01E B054 F012 111.1(11) . . ?
C04K C055 H05C 109.5 . . ?
C04K C055 H05D 109.5 . . ?
C04K C055 H05E 109.5 . . ?
H05C C055 H05D 109.5 . . ?
H05C C055 H05E 109.5 . . ?
H05D C055 H05E 109.5 . . ?
N044 C057 C05D 174.7(14) . . ?
F00Q B05A F01T 108.2(10) . . ?
F00Q B05A F050 108.9(10) . . ?
F027 B05A F00Q 112.0(14) . . ?
F027 B05A F01T 109.0(10) . . ?
F027 B05A F050 112.9(12) . . ?
F050 B05A F01T 105.6(15) . . ?
C057 C05D H05F 109.5 . . ?
C057 C05D H05G 109.5 . . ?
C057 C05D H05H 109.5 . . ?
H05F C05D H05G 109.5 . . ?
H05F C05D H05H 109.5 . . ?
H05G C05D H05H 109.5 . . ?
C053 C05G H05I 109.5 . . ?
C053 C05G H05J 109.5 . . ?
C053 C05G H05K 109.5 . . ?
H05I C05G H05J 109.5 . . ?
H05I C05G H05K 109.5 . . ?
H05J C05G H05K 109.5 . . ?
C021 C0AA H0AA 107.3 . . ?
C021 C0AA H0AB 107.3 . . ?
C04L C0AA C021 120.0(16) . . ?
C04L C0AA H0AA 107.3 . . ?
C04L C0AA H0AB 107.3 . . ?
H0AA C0AA H0AB 106.9 . . ?
C036 C0 C03S 116.5(14) . . ?
C036 C0 H0A 108.2 . . ?
C036 C0 H0B 108.2 . . ?
C03S C0 H0A 108.2 . . ?
C03S C0 H0B 108.2 . . ?
H0A C0 H0B 107.3 . . ?
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
Ni01 P005 2.1924(18) . ?
Ni01 P007 2.181(2) . ?
Ni01 N00R 1.909(6) . ?
Ni01 N010 1.912(7) . ?
Ni02 P00A 2.1762(19) . ?
Ni02 P00B 2.188(2) . ?
Ni02 N00U 1.897(6) . ?
Ni02 N011 1.904(6) . ?
Ni03 P008 2.1810(19) . ?
Ni03 P00C 2.190(2) . ?
Ni03 N00N 1.922(6) . ?
Ni03 N00Z 1.906(7) . ?
Ni04 P006 2.182(2) . ?
Ni04 P009 2.1940(19) . ?
Ni04 N00P 1.899(7) . ?
Ni04 N01C 1.897(6) . ?
P005 C017 1.847(7) . ?
P005 C01H 1.822(7) . ?
P005 C01L 1.821(7) . ?
P006 C01K 1.816(8) . ?
P006 C01P 1.846(7) . ?
P006 C02F 1.840(7) . ?
P007 C01N 1.835(7) . ?
P007 C02A 1.848(8) . ?
P007 C03K 1.803(7) . ?
P008 C01F 1.840(7) . ?
P008 C01S 1.845(7) . ?
P008 C021 1.826(7) . ?
P009 C01M 1.836(7) . ?
P009 C02D 1.841(8) . ?
P009 C02Q 1.832(8) . ?
P00A C01X 1.819(7) . ?
P00A C02I 1.844(7) . ?
P00A C036 1.811(8) . ?
P00B C01Z 1.838(8) . ?
P00B C026 1.834(7) . ?
P00B C03S 1.807(8) . ?
P00C C02M 1.852(7) . ?
P00C C03L 1.847(9) . ?
P00C C04L 1.808(9) . ?
F00D B04Z 1.398(11) . ?
F00E B04R 1.395(11) . ?
F00F B04Z 1.376(12) . ?
F00G B054 1.414(13) . ?
F00H B04Z 1.415(12) . ?
F00I B04H 1.388(12) . ?
F00J B054 1.348(13) . ?
F00K B04W 1.352(13) . ?
F00L B04W 1.399(11) . ?
F00M B04V 1.348(12) . ?
N00N C01Y 1.136(11) . ?
F00O B04H 1.401(11) . ?
N00P C045 1.133(11) . ?
F00Q B05A 1.355(15) . ?
N00R C01G 1.136(9) . ?
F00S B04V 1.385(11) . ?
F00T B051 1.381(11) . ?
N00U C032 1.154(10) . ?
F00V B04Z 1.368(12) . ?
F00W B051 1.375(11) . ?
F00X B04H 1.363(13) . ?
F00Y B04W 1.413(14) . ?
N00Z C039 1.137(10) . ?
N010 C01B 1.128(10) . ?
N011 C04K 1.115(11) . ?
F012 B054 1.418(13) . ?
F013 B04V 1.382(14) . ?
F014 B051 1.356(14) . ?
F015 B04H 1.381(13) . ?
F016 B04V 1.374(14) . ?
C017 H017 1.0000 . ?
C017 C01W 1.535(10) . ?
C017 C03D 1.521(11) . ?
F018 B051 1.386(13) . ?
C019 H01A 0.9900 . ?
C019 H01B 0.9900 . ?
C019 C01V 1.532(11) . ?
C019 C01X 1.553(9) . ?
F01A B04W 1.356(13) . ?
C01B C03B 1.453(11) . ?
N01C C01R 1.145(10) . ?
C01D H01H 0.9900 . ?
C01D H01I 0.9900 . ?
C01D C01L 1.533(9) . ?
C01D C03K 1.537(10) . ?
F01E B054 1.401(14) . ?
C01F H01G 1.0000 . ?
C01F C025 1.541(10) . ?
C01F C02E 1.544(10) . ?
C01G C01Q 1.453(9) . ?
C01H H01J 1.0000 . ?
C01H C024 1.546(10) . ?
C01H C028 1.547(9) . ?
C01I H01V 0.9900 . ?
C01I H01W 0.9900 . ?
C01I C01P 1.534(10) . ?
C01I C03O 1.536(10) . ?
C01J H01C 0.9900 . ?
C01J H01D 0.9900 . ?
C01J C01V 1.506(11) . ?
C01J C038 1.519(11) . ?
C01K H01Y 0.9900 . ?
C01K H 0.9900 . ?
C01K C02T 1.524(10) . ?
C01L H01K 0.9900 . ?
C01L H01L 0.9900 . ?
C01M H01 1.0000 . ?
C01M C02K 1.533(10) . ?
C01M C02X 1.529(10) . ?
C01N H01N 1.0000 . ?
C01N C01O 1.533(10) . ?
C01N C02O 1.533(10) . ?
C01O H01M 0.9900 . ?
C01O H01O 0.9900 . ?
C01O C03M 1.532(11) . ?
C01P H30 1.0000 . ?
C01P C01U 1.527(11) . ?
C01Q H01P 0.9800 . ?
C01Q H01Q 0.9800 . ?
C01Q H01R 0.9800 . ?
C01R C04S 1.444(12) . ?
C01S H01S 1.0000 . ?
C01S C04N 1.509(11) . ?
C01S C04P 1.527(11) . ?
F01T B05A 1.427(17) . ?
C01U H31 0.9900 . ?
C01U HA 0.9900 . ?
C01U C03F 1.552(11) . ?
C01V H01E 0.9900 . ?
C01V H01F 0.9900 . ?
C01W H01T 0.9900 . ?
C01W H01U 0.9900 . ?
C01W C047 1.538(11) . ?
C01X H01X 1.0000 . ?
C01X C02H 1.549(10) . ?
C01Y C04T 1.460(12) . ?
C01Z H01Z 1.0000 . ?
C01Z C023 1.546(11) . ?
C01Z C02W 1.531(10) . ?
C020 H10 0.9900 . ?
C020 HB 0.9900 . ?
C020 C047 1.500(13) . ?
C020 C049 1.512(13) . ?
C021 H02R 0.9900 . ?
C021 H02S 0.9900 . ?
C021 H02T 0.9900 . ?
C021 H02U 0.9900 . ?
C021 C04I 1.474(12) . ?
C021 C0AA 1.478(19) . ?
C022 H02A 0.9900 . ?
C022 H02B 0.9900 . ?
C022 C02I 1.543(10) . ?
C022 C02L 1.543(11) . ?
C023 H02C 0.9900 . ?
C023 H02D 0.9900 . ?
C023 C033 1.521(12) . ?
C024 H11 0.9900 . ?
C024 HC 0.9900 . ?
C024 C03Z 1.511(11) . ?
C025 H02V 0.9900 . ?
C025 H02W 0.9900 . ?
C025 C037 1.532(11) . ?
C026 H026 1.0000 . ?
C026 C02S 1.534(11) . ?
C026 C03G 1.533(11) . ?
F027 B05A 1.326(17) . ?
C028 H12 0.9900 . ?
C028 HD 0.9900 . ?
C028 C040 1.513(11) . ?
C029 H32 0.9900 . ?
C029 HE 0.9900 . ?
C029 C02D 1.515(11) . ?
C029 C03H 1.531(10) . ?
C02A H13 1.0000 . ?
C02A C02G 1.547(10) . ?
C02A C04A 1.517(11) . ?
C02B H33 0.9900 . ?
C02B HF 0.9900 . ?
C02B C02D 1.550(10) . ?
C02B C02N 1.524(10) . ?
C02C H14 0.9900 . ?
C02C HG 0.9900 . ?
C02C C03M 1.518(13) . ?
C02C C048 1.493(13) . ?
C02D H34 1.0000 . ?
C02E H02X 0.9900 . ?
C02E H02Y 0.9900 . ?
C02E C03X 1.532(12) . ?
C02F H35 1.0000 . ?
C02F C030 1.543(10) . ?
C02F C03T 1.535(11) . ?
C02G H15 0.9900 . ?
C02G HH 0.9900 . ?
C02G C03W 1.528(12) . ?
C02H H02E 0.9900 . ?
C02H H02F 0.9900 . ?
C02H C038 1.517(11) . ?
C02I H02I 1.0000 . ?
C02I C02J 1.542(9) . ?
C02J H02G 0.9900 . ?
C02J H02H 0.9900 . ?
C02J C03P 1.525(11) . ?
C02K H36 0.9900 . ?
C02K HI 0.9900 . ?
C02K C03A 1.547(11) . ?
C02L H02J 0.9900 . ?
C02L H02K 0.9900 . ?
C02L C02Y 1.508(12) . ?
C02M H02Z 1.0000 . ?
C02M C02U 1.543(10) . ?
C02M C02Z 1.542(11) . ?
C02N H37 0.9900 . ?
C02N HJ 0.9900 . ?
C02N C03J 1.526(11) . ?
C02O H16 0.9900 . ?
C02O HK 0.9900 . ?
C02O C048 1.516(11) . ?
C02P H38 0.9900 . ?
C02P HL 0.9900 . ?
C02P C03F 1.562(10) . ?
C02P C03O 1.529(12) . ?
C02Q H39 0.9900 . ?
C02Q HM 0.9900 . ?
C02Q C02T 1.495(11) . ?
C02R H02 0.9900 . ?
C02R HN 0.9900 . ?
C02R C02Z 1.543(11) . ?
C02R C03U 1.511(12) . ?
C02S H02L 0.9900 . ?
C02S H02M 0.9900 . ?
C02S C03Y 1.526(11) . ?
C02T H40 0.9900 . ?
C02T HO 0.9900 . ?
C02U H1 0.9900 . ?
C02U HP 0.9900 . ?
C02U C03I 1.525(12) . ?
C02V H41 0.9900 . ?
C02V HQ 0.9900 . ?
C02V C034 1.511(12) . ?
C02V C03V 1.507(12) . ?
C02W H02N 0.9900 . ?
C02W H02O 0.9900 . ?
C02W C042 1.524(11) . ?
C02X H42 0.9900 . ?
C02X HR 0.9900 . ?
C02X C04G 1.545(11) . ?
C02Y H02P 0.9900 . ?
C02Y H02Q 0.9900 . ?
C02Y C03P 1.526(12) . ?
C02Z H2 0.9900 . ?
C02Z HS 0.9900 . ?
C030 H43 0.9900 . ?
C030 HT 0.9900 . ?
C030 C03V 1.547(10) . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C031 C032 1.445(11) . ?
C033 H03D 0.9900 . ?
C033 H03E 0.9900 . ?
C033 C03Q 1.540(12) . ?
C034 H44 0.9900 . ?
C034 HU 0.9900 . ?
C034 C03T 1.517(10) . ?
C035 H03Z 0.9800 . ?
C035 HV 0.9800 . ?
C035 HW 0.9800 . ?
C035 C039 1.465(10) . ?
C036 H03F 0.9900 . ?
C036 H03G 0.9900 . ?
C036 H03H 0.9900 . ?
C036 H03I 0.9900 . ?
C036 C052 1.486(12) . ?
C036 C0 1.406(19) . ?
C037 H03 0.9900 . ?
C037 HX 0.9900 . ?
C037 C041 1.527(13) . ?
C038 H03J 0.9900 . ?
C038 H03K 0.9900 . ?
C03A H45 0.9900 . ?
C03A HY 0.9900 . ?
C03A C043 1.525(12) . ?
C03B H17 0.9800 . ?
C03B HZ 0.9800 . ?
C03B H56 0.9800 . ?
C03C H3 0.9900 . ?
C03C H57 0.9900 . ?
C03C C04J 1.496(14) . ?
C03C C04X 1.505(14) . ?
C03D H18 0.9900 . ?
C03D H58 0.9900 . ?
C03D C049 1.529(12) . ?
C03E H4 0.9900 . ?
C03E H59 0.9900 . ?
C03E C03L 1.518(11) . ?
C03E C03R 1.503(13) . ?
C03F H46 0.9900 . ?
C03F H60 0.9900 . ?
C03G H03L 0.9900 . ?
C03G H03M 0.9900 . ?
C03G C04O 1.536(12) . ?
C03H H47 0.9900 . ?
C03H H61 0.9900 . ?
C03H C03J 1.521(11) . ?
C03I H5 0.9900 . ?
C03I H62 0.9900 . ?
C03I C03U 1.541(12) . ?
C03J H48 0.9900 . ?
C03J H63 0.9900 . ?
C03K H19 0.9900 . ?
C03K H64 0.9900 . ?
C03L H6 1.0000 . ?
C03L C04F 1.539(12) . ?
C03M H20 0.9900 . ?
C03M H65 0.9900 . ?
C03N H03N 0.9900 . ?
C03N H03O 0.9900 . ?
C03N C03Y 1.521(13) . ?
C03N C04O 1.515(14) . ?
C03O H49 0.9900 . ?
C03O H66 0.9900 . ?
C03P H03P 0.9900 . ?
C03P H03Q 0.9900 . ?
C03Q H03R 0.9900 . ?
C03Q H03S 0.9900 . ?
C03Q C042 1.506(14) . ?
C03R H7 0.9900 . ?
C03R H67 0.9900 . ?
C03R C04E 1.535(13) . ?
C03S H03T 0.9900 . ?
C03S H03U 0.9900 . ?
C03S H03V 0.9900 . ?
C03S H03W 0.9900 . ?
C03S C052 1.515(12) . ?
C03S C0 1.546(19) . ?
C03T H50 0.9900 . ?
C03T H68 0.9900 . ?
C03U H8 0.9900 . ?
C03U H69 0.9900 . ?
C03V H51 0.9900 . ?
C03V H70 0.9900 . ?
C03W H21 0.9900 . ?
C03W H71 0.9900 . ?
C03W C04B 1.510(13) . ?
C03X H9 0.9900 . ?
C03X H72 0.9900 . ?
C03X C041 1.536(15) . ?
C03Y H03X 0.9900 . ?
C03Y H03Y 0.9900 . ?
C03Z H22 0.9900 . ?
C03Z H73 0.9900 . ?
C03Z C04C 1.525(13) . ?
C040 H04 0.9900 . ?
C040 H74 0.9900 . ?
C040 C04C 1.513(13) . ?
C041 H04E 0.9900 . ?
C041 H04F 0.9900 . ?
C042 H04A 0.9900 . ?
C042 H04B 0.9900 . ?
C043 H52 0.9900 . ?
C043 H75 0.9900 . ?
C043 C04G 1.499(13) . ?
N044 C057 1.133(16) . ?
C045 C04Y 1.436(13) . ?
C046 H23 0.9900 . ?
C046 H76 0.9900 . ?
C046 C04A 1.531(11) . ?
C046 C04B 1.504(12) . ?
C047 H24 0.9900 . ?
C047 H77 0.9900 . ?
C048 H25 0.9900 . ?
C048 H78 0.9900 . ?
C049 H26 0.9900 . ?
C049 H79 0.9900 . ?
C04A H27 0.9900 . ?
C04A H80 0.9900 . ?
C04B H28 0.9900 . ?
C04B H81 0.9900 . ?
C04C H29 0.9900 . ?
C04C H82 0.9900 . ?
F04D B04R 1.270(14) . ?
C04E H04G 0.9900 . ?
C04E H04H 0.9900 . ?
C04E C04M 1.546(13) . ?
C04F H04I 0.9900 . ?
C04F H04J 0.9900 . ?
C04F C04M 1.562(14) . ?
C04G H53 0.9900 . ?
C04G H83 0.9900 . ?
C04I H04K 0.9900 . ?
C04I H04L 0.9900 . ?
C04I C04L 1.464(12) . ?
C04J H04M 0.9900 . ?
C04J H04N 0.9900 . ?
C04J C04N 1.535(12) . ?
C04K C055 1.457(12) . ?
C04L H04O 0.9900 . ?
C04L H04P 0.9900 . ?
C04L H04Q 0.9900 . ?
C04L H04R 0.9900 . ?
C04L C0AA 1.41(2) . ?
C04M H04S 0.9900 . ?
C04M H04T 0.9900 . ?
C04N H04U 0.9900 . ?
C04N H04V 0.9900 . ?
C04O H04C 0.9900 . ?
C04O H04D 0.9900 . ?
C04P H04W 0.9900 . ?
C04P H04X 0.9900 . ?
C04P C04X 1.524(12) . ?
F04Q B04R 1.391(15) . ?
B04R F04U 1.397(14) . ?
B04R F04R 1.34(2) . ?
B04R F04V 1.410(18) . ?
B04R F04E 1.29(2) . ?
C04S H54 0.9800 . ?
C04S H84 0.9800 . ?
C04S H85 0.9800 . ?
C04T H04Y 0.9800 . ?
C04T H86 0.9800 . ?
C04T H87 0.9800 . ?
C04X H04Z 0.9900 . ?
C04X H88 0.9900 . ?
C04Y H55 0.9800 . ?
C04Y H89 0.9800 . ?
C04Y H90 0.9800 . ?
F050 B05A 1.416(17) . ?
C052 H05A 0.9900 . ?
C052 H05B 0.9900 . ?
C053 N059 1.133(18) . ?
C053 C05G 1.59(3) . ?
C055 H05C 0.9800 . ?
C055 H05D 0.9800 . ?
C055 H05E 0.9800 . ?
C057 C05D 1.46(2) . ?
C05D H05F 0.9800 . ?
C05D H05G 0.9800 . ?
C05D H05H 0.9800 . ?
C05G H05I 0.9800 . ?
C05G H05J 0.9800 . ?
C05G H05K 0.9800 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
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
Ni01 P005 C017 C01W 65.9(6) . . . . ?
Ni01 P005 C017 C03D -61.5(6) . . . . ?
Ni01 P005 C01H C024 -55.3(5) . . . . ?
Ni01 P005 C01H C028 -179.5(5) . . . . ?
Ni01 P005 C01L C01D -28.4(7) . . . . ?
Ni01 P007 C01N C01O -39.9(6) . . . . ?
Ni01 P007 C01N C02O -166.7(5) . . . . ?
Ni01 P007 C02A C02G 166.1(5) . . . . ?
Ni01 P007 C02A C04A 40.6(6) . . . . ?
Ni01 P007 C03K C01D 45.3(6) . . . . ?
Ni02 P00A C01X C019 -48.6(5) . . . . ?
Ni02 P00A C01X C02H -174.6(5) . . . . ?
Ni02 P00A C02I C022 32.2(5) . . . . ?
Ni02 P00A C02I C02J 157.1(5) . . . . ?
Ni02 P00A C036 C052 36.3(9) . . . . ?
Ni02 P00A C036 C0 -24.8(14) . . . . ?
Ni02 P00B C01Z C023 -179.2(4) . . . . ?
Ni02 P00B C01Z C02W -53.4(6) . . . . ?
Ni02 P00B C026 C02S -59.2(6) . . . . ?
Ni02 P00B C026 C03G 68.8(6) . . . . ?
Ni02 P00B C03S C052 -32.2(8) . . . . ?
Ni02 P00B C03S C0 23.9(12) . . . . ?
Ni03 P008 C01F C025 178.3(4) . . . . ?
Ni03 P008 C01F C02E 53.8(6) . . . . ?
Ni03 P008 C01S C04N -69.2(7) . . . . ?
Ni03 P008 C01S C04P 59.0(7) . . . . ?
Ni03 P008 C021 C04I 27.0(8) . . . . ?
Ni03 P008 C021 C0AA -25.5(13) . . . . ?
Ni03 P00C C02M C02U -158.1(5) . . . . ?
Ni03 P00C C02M C02Z -32.4(6) . . . . ?
Ni03 P00C C03L C03E 44.8(7) . . . . ?
Ni03 P00C C03L C04F 171.7(5) . . . . ?
Ni03 P00C C04L C04I -37.4(10) . . . . ?
Ni03 P00C C04L C0AA 18.1(16) . . . . ?
Ni04 P006 C01K C02T -41.8(7) . . . . ?
Ni04 P006 C01P C01I 43.3(6) . . . . ?
Ni04 P006 C01P C01U 167.5(5) . . . . ?
Ni04 P006 C02F C030 -39.6(5) . . . . ?
Ni04 P006 C02F C03T -163.1(5) . . . . ?
Ni04 P009 C01M C02K 177.7(5) . . . . ?
Ni04 P009 C01M C02X 51.9(6) . . . . ?
Ni04 P009 C02D C029 63.6(6) . . . . ?
Ni04 P009 C02D C02B -62.7(6) . . . . ?
Ni04 P009 C02Q C02T 28.5(7) . . . . ?
P005 C017 C01W C047 175.8(6) . . . . ?
P005 C017 C03D C049 -175.0(7) . . . . ?
P005 C01H C024 C03Z 177.7(6) . . . . ?
P005 C01H C028 C040 -178.8(6) . . . . ?
P006 Ni04 N00P C045 -31(4) . . . . ?
P006 C01K C02T C02Q 75.6(7) . . . . ?
P006 C01P C01U C03F 174.9(5) . . . . ?
P006 C02F C030 C03V 176.6(6) . . . . ?
P006 C02F C03T C034 -176.1(5) . . . . ?
P007 C01N C01O C03M 175.1(6) . . . . ?
P007 C01N C02O C048 -174.9(6) . . . . ?
P007 C02A C02G C03W 178.6(6) . . . . ?
P007 C02A C04A C046 -176.4(6) . . . . ?
P008 C01F C025 C037 175.2(5) . . . . ?
P008 C01F C02E C03X -173.9(6) . . . . ?
P008 C01S C04N C04J -173.5(7) . . . . ?
P008 C01S C04P C04X 174.1(8) . . . . ?
P008 C021 C04I C04L -61.6(11) . . . . ?
P008 C021 C0AA C04L 57(3) . . . . ?
P009 Ni04 N00P C045 -154(4) . . . . ?
P009 C01M C02K C03A 179.1(5) . . . . ?
P009 C01M C02X C04G -178.6(6) . . . . ?
P009 C02Q C02T C01K -68.4(8) . . . . ?
P00A C01X C02H C038 -178.5(5) . . . . ?
P00A C02I C02J C03P 173.9(6) . . . . ?
P00A C036 C052 C03S -69.8(10) . . . . ?
P00A C036 C0 C03S 59(2) . . . . ?
P00B C01Z C023 C033 -177.3(5) . . . . ?
P00B C01Z C02W C042 175.4(7) . . . . ?
P00B C026 C02S C03Y -172.7(6) . . . . ?
P00B C026 C03G C04O 173.3(7) . . . . ?
P00B C03S C052 C036 67.0(10) . . . . ?
P00B C03S C0 C036 -58(2) . . . . ?
P00C C02M C02U C03I -175.3(6) . . . . ?
P00C C02M C02Z C02R 175.0(6) . . . . ?
P00C C03L C04F C04M 175.5(6) . . . . ?
P00C C04L C0AA C021 -54(3) . . . . ?
C017 P005 C01H C024 -174.4(5) . . . . ?
C017 P005 C01H C028 61.4(6) . . . . ?
C017 P005 C01L C01D 96.1(6) . . . . ?
C017 C01W C047 C020 55.2(10) . . . . ?
C017 C03D C049 C020 -57.1(11) . . . . ?
C019 C01X C02H C038 54.5(9) . . . . ?
N01C Ni04 N00P C045 32(4) . . . . ?
C01F P008 C01S C04N 171.4(7) . . . . ?
C01F P008 C01S C04P -60.4(8) . . . . ?
C01F P008 C021 C04I 153.0(7) . . . . ?
C01F P008 C021 C0AA 100.5(13) . . . . ?
C01F C025 C037 C041 57.4(9) . . . . ?
C01F C02E C03X C041 -60.1(9) . . . . ?
C01H P005 C017 C01W -174.7(6) . . . . ?
C01H P005 C017 C03D 57.8(6) . . . . ?
C01H P005 C01L C01D -153.7(6) . . . . ?
C01H C024 C03Z C04C 56.5(10) . . . . ?
C01H C028 C040 C04C -57.9(9) . . . . ?
C01I C01P C01U C03F -59.5(8) . . . . ?
C01K P006 C01P C01I -89.1(6) . . . . ?
C01K P006 C01P C01U 35.1(6) . . . . ?
C01K P006 C02F C030 88.0(6) . . . . ?
C01K P006 C02F C03T -35.5(6) . . . . ?
C01L P005 C017 C01W -65.2(6) . . . . ?
C01L P005 C017 C03D 167.4(6) . . . . ?
C01L P005 C01H C024 76.2(6) . . . . ?
C01L P005 C01H C028 -48.0(6) . . . . ?
C01L C01D C03K P007 -75.4(7) . . . . ?
C01M P009 C02D C029 -54.7(7) . . . . ?
C01M P009 C02D C02B 179.1(5) . . . . ?
C01M P009 C02Q C02T 151.9(6) . . . . ?
C01M C02K C03A C043 55.6(9) . . . . ?
C01M C02X C04G C043 -56.1(10) . . . . ?
C01N P007 C02A C02G -76.6(6) . . . . ?
C01N P007 C02A C04A 157.9(5) . . . . ?
C01N P007 C03K C01D -83.2(6) . . . . ?
C01N C01O C03M C02C 55.1(9) . . . . ?
C01N C02O C048 C02C -57.5(10) . . . . ?
C01O C01N C02O C048 56.8(9) . . . . ?
C01P P006 C01K C02T 85.1(6) . . . . ?
C01P P006 C02F C030 -155.9(5) . . . . ?
C01P P006 C02F C03T 80.6(6) . . . . ?
C01P C01I C03O C02P -60.1(8) . . . . ?
C01P C01U C03F C02P 56.7(9) . . . . ?
C01S P008 C01F C025 -62.2(6) . . . . ?
C01S P008 C01F C02E 173.4(5) . . . . ?
C01S P008 C021 C04I -98.0(7) . . . . ?
C01S P008 C021 C0AA -150.5(13) . . . . ?
C01S C04P C04X C03C 55.1(14) . . . . ?
C01V C019 C01X P00A 175.7(5) . . . . ?
C01V C019 C01X C02H -55.4(8) . . . . ?
C01V C01J C038 C02H 56.9(9) . . . . ?
C01W C017 C03D C049 56.7(10) . . . . ?
C01X P00A C02I C022 147.9(5) . . . . ?
C01X P00A C02I C02J -87.2(6) . . . . ?
C01X P00A C036 C052 -88.6(8) . . . . ?
C01X P00A C036 C0 -149.7(13) . . . . ?
C01X C019 C01V C01J 58.0(8) . . . . ?
C01X C02H C038 C01J -55.7(9) . . . . ?
C01Z P00B C026 C02S 59.1(6) . . . . ?
C01Z P00B C026 C03G -172.9(6) . . . . ?
C01Z P00B C03S C052 -154.8(7) . . . . ?
C01Z P00B C03S C0 -98.7(11) . . . . ?
C01Z C023 C033 C03Q -55.6(9) . . . . ?
C01Z C02W C042 C03Q 57.5(10) . . . . ?
C021 P008 C01F C025 46.1(6) . . . . ?
C021 P008 C01F C02E -78.3(6) . . . . ?
C021 P008 C01S C04N 62.1(7) . . . . ?
C021 P008 C01S C04P -169.6(7) . . . . ?
C021 C04I C04L P00C 68.0(12) . . . . ?
C022 C02I C02J C03P -59.1(8) . . . . ?
C022 C02L C02Y C03P 53.9(10) . . . . ?
C023 C01Z C02W C042 -57.1(10) . . . . ?
C023 C033 C03Q C042 56.3(10) . . . . ?
C024 C01H C028 C040 56.5(8) . . . . ?
C024 C03Z C04C C040 -57.5(11) . . . . ?
C025 C01F C02E C03X 60.0(9) . . . . ?
C025 C037 C041 C03X -57.1(10) . . . . ?
C026 P00B C01Z C023 59.7(6) . . . . ?
C026 P00B C01Z C02W -174.5(6) . . . . ?
C026 P00B C03S C052 94.7(7) . . . . ?
C026 P00B C03S C0 150.8(11) . . . . ?
C026 C02S C03Y C03N -57.5(11) . . . . ?
C026 C03G C04O C03N 58.0(11) . . . . ?
C028 C01H C024 C03Z -55.7(9) . . . . ?
C028 C040 C04C C03Z 58.0(11) . . . . ?
C029 C03H C03J C02N -57.0(9) . . . . ?
C02A P007 C01N C01O -151.8(5) . . . . ?
C02A P007 C01N C02O 81.4(6) . . . . ?
C02A P007 C03K C01D 160.3(5) . . . . ?
C02A C02G C03W C04B 55.8(9) . . . . ?
C02B C02N C03J C03H 55.9(9) . . . . ?
C02D P009 C01M C02K -62.2(6) . . . . ?
C02D P009 C01M C02X 172.0(5) . . . . ?
C02D P009 C02Q C02T -97.9(6) . . . . ?
C02D C029 C03H C03J 59.9(10) . . . . ?
C02D C02B C02N C03J -55.4(9) . . . . ?
C02E C01F C025 C037 -59.3(8) . . . . ?
C02E C03X C041 C037 59.3(10) . . . . ?
C02F P006 C01K C02T -160.5(6) . . . . ?
C02F P006 C01P C01I 156.8(5) . . . . ?
C02F P006 C01P C01U -79.0(6) . . . . ?
C02F C030 C03V C02V 54.6(10) . . . . ?
C02G C02A C04A C046 56.9(9) . . . . ?
C02G C03W C04B C046 -57.3(10) . . . . ?
C02I P00A C01X C019 -163.1(5) . . . . ?
C02I P00A C01X C02H 70.9(6) . . . . ?
C02I P00A C036 C052 156.0(8) . . . . ?
C02I P00A C036 C0 94.9(13) . . . . ?
C02I C022 C02L C02Y -55.6(9) . . . . ?
C02I C02J C03P C02Y 58.6(10) . . . . ?
C02K C01M C02X C04G 55.3(9) . . . . ?
C02K C03A C043 C04G -56.9(10) . . . . ?
C02L C022 C02I P00A -174.6(5) . . . . ?
C02L C022 C02I C02J 57.8(8) . . . . ?
C02L C02Y C03P C02J -56.0(11) . . . . ?
C02M P00C C03L C03E 158.0(6) . . . . ?
C02M P00C C03L C04F -75.0(6) . . . . ?
C02M P00C C04L C04I -154.6(8) . . . . ?
C02M P00C C04L C0AA -99.1(15) . . . . ?
C02M C02U C03I C03U -56.7(9) . . . . ?
C02N C02B C02D P009 -174.5(6) . . . . ?
C02N C02B C02D C029 56.5(9) . . . . ?
C02O C01N C01O C03M -55.4(9) . . . . ?
C02Q P009 C01M C02K 47.5(6) . . . . ?
C02Q P009 C01M C02X -78.3(6) . . . . ?
C02Q P009 C02D C029 -165.0(6) . . . . ?
C02Q P009 C02D C02B 68.8(6) . . . . ?
C02S C026 C03G C04O -56.7(10) . . . . ?
C02U C02M C02Z C02R -57.3(9) . . . . ?
C02U C03I C03U C02R 54.8(10) . . . . ?
C02V C034 C03T C02F -58.1(9) . . . . ?
C02W C01Z C023 C033 56.5(8) . . . . ?
C02X C01M C02K C03A -55.9(9) . . . . ?
C02Z C02M C02U C03I 58.4(9) . . . . ?
C02Z C02R C03U C03I -54.7(10) . . . . ?
C030 C02F C03T C034 59.3(8) . . . . ?
C033 C03Q C042 C02W -56.9(10) . . . . ?
C034 C02V C03V C030 -53.0(11) . . . . ?
C036 P00A C01X C019 82.7(6) . . . . ?
C036 P00A C01X C02H -43.3(6) . . . . ?
C036 P00A C02I C022 -95.8(6) . . . . ?
C036 P00A C02I C02J 29.1(6) . . . . ?
C038 C01J C01V C019 -57.9(9) . . . . ?
C03A C043 C04G C02X 57.5(11) . . . . ?
C03C C04J C04N C01S -56.2(12) . . . . ?
C03D C017 C01W C047 -54.9(9) . . . . ?
C03E C03L C04F C04M -57.5(10) . . . . ?
C03E C03R C04E C04M 56.3(11) . . . . ?
C03F C02P C03O C01I 57.3(9) . . . . ?
C03G C026 C02S C03Y 56.9(10) . . . . ?
C03H C029 C02D P009 173.3(6) . . . . ?
C03H C029 C02D C02B -59.1(9) . . . . ?
C03K P007 C01N C01O 93.2(6) . . . . ?
C03K P007 C01N C02O -33.5(7) . . . . ?
C03K P007 C02A C02G 40.2(6) . . . . ?
C03K P007 C02A C04A -85.3(6) . . . . ?
C03K C01D C01L P005 66.1(8) . . . . ?
C03L P00C C02M C02U 85.3(6) . . . . ?
C03L P00C C02M C02Z -149.0(6) . . . . ?
C03L P00C C04L C04I 89.0(9) . . . . ?
C03L P00C C04L C0AA 144.5(15) . . . . ?
C03L C03E C03R C04E -57.0(10) . . . . ?
C03L C04F C04M C04E 58.0(10) . . . . ?
C03M C02C C048 C02O 55.3(10) . . . . ?
C03O C01I C01P P006 -171.5(5) . . . . ?
C03O C01I C01P C01U 61.2(8) . . . . ?
C03O C02P C03F C01U -55.6(9) . . . . ?
C03R C03E C03L P00C -174.9(6) . . . . ?
C03R C03E C03L C04F 57.3(11) . . . . ?
C03R C04E C04M C04F -56.7(11) . . . . ?
C03S P00B C01Z C023 -48.8(6) . . . . ?
C03S P00B C01Z C02W 77.1(6) . . . . ?
C03S P00B C026 C02S 168.9(6) . . . . ?
C03S P00B C026 C03G -63.1(7) . . . . ?
C03T C02F C030 C03V -56.6(9) . . . . ?
C03U C02R C02Z C02M 56.1(10) . . . . ?
C03V C02V C034 C03T 54.3(10) . . . . ?
C03Y C03N C04O C03G -57.9(11) . . . . ?
C047 C020 C049 C03D 55.8(11) . . . . ?
C048 C02C C03M C01O -54.4(10) . . . . ?
C049 C020 C047 C01W -55.7(10) . . . . ?
C04A C02A C02G C03W -55.4(9) . . . . ?
C04A C046 C04B C03W 57.1(11) . . . . ?
C04B C046 C04A C02A -57.8(10) . . . . ?
C04J C03C C04X C04P -54.9(13) . . . . ?
C04L P00C C02M C02U -31.5(7) . . . . ?
C04L P00C C02M C02Z 94.2(6) . . . . ?
C04L P00C C03L C03E -86.9(7) . . . . ?
C04L P00C C03L C04F 40.0(7) . . . . ?
C04N C01S C04P C04X -55.9(12) . . . . ?
C04O C03N C03Y C02S 57.6(11) . . . . ?
C04P C01S C04N C04J 56.1(11) . . . . ?
C04X C03C C04J C04N 55.2(12) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.173 0.001 0.133 95.3 26.6 '1.25 C2H3N'
2 -0.173 -0.001 0.867 95.3 26.6 '1.25 C2H3N'
3 -0.088 0.490 0.797 141.8 34.2 '1.5 C2H3N'
4 0.088 0.510 0.203 141.8 34.3 '1.5 C2H3N'
