#------------------------------------------------------------------------------
#$Date: 2021-07-31 04:49:09 +0300 (Sat, 31 Jul 2021) $
#$Revision: 267840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564274.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_1564274
loop_
_publ_author_name
'Speelman, Amy L.'
'Tran, Ba'
'Erickson, Jeremy D.'
'Vasiliu, Monica'
'Dixon, David A.'
'Bullock, R. Morris'
_publ_section_title
;
 Accelerating the Insertion Reactions of (NHC)Cu-H via Remote Ligand
 Functionalization
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01911B
_journal_year                    2021
_chemical_formula_moiety
'C142 H122 Cu2 N4, 0.125[C4H8O], 0.125[C5H12]'
_chemical_formula_sum            'C142 H122 Cu2 N4'
_chemical_formula_weight         2011.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-02-10
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2021-02-10 deposited with the CCDC.	2021-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.097(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.2994(17)
_cell_length_b                   30.050(2)
_cell_length_c                   33.605(2)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      32.62
_cell_measurement_theta_min      2.35
_cell_volume                     25720(3)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0840
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            925690
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.651
_diffrn_reflns_theta_min         1.737
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.8880
_exptl_absorpt_correction_T_min  0.8363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0848 before and 0.0546 after correction. The Ratio of minimum to maximum transmission is 0.9418. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_description       block
_exptl_crystal_F_000             8480
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.362
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2725
_refine_ls_number_reflns         94041
_refine_ls_number_restraints     2418
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0858P)²+17.0246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                66199
_reflns_number_total             94041
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01911b3.cif
_cod_data_source_block           jdebt07_a
_cod_database_code               1564274
_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   0.953
_shelx_estimated_absorpt_t_min   0.891
_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
 C115-C114 \\sim C115-C118
 with sigma of 0.02
 C111-C112 \\sim C111-C116
 with sigma of 0.02
 C113-C112 \\sim C117-C116
 with sigma of 0.02
 C113-C114 \\sim C117-C118
 with sigma of 0.02
 C113-C133 \\sim C117-C135
 with sigma of 0.02
 C115-C113 \\sim C115-C117
 with sigma of 0.04
 C111-C113 \\sim C111-C117
 with sigma of 0.04
 C112-C114 \\sim C116-C118
 with sigma of 0.04
 C112-C133 \\sim C116-C135
 with sigma of 0.04
 C114-C133 \\sim C118-C135
 with sigma of 0.04
 C206-C208 \\sim C206-C207
 with sigma of 0.02
 C57-C59 \\sim C57-C58
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H57A(0.5) H57B(0.5) H57C(0.5) H57D(0.5) C59(0.33333) H59A(0.33333)
 H59B(0.33333) H59C(0.33333) C112(0.9) H112(0.9) C113(0.9) C114(0.9) H114(0.9)
 C133(0.9) H13A(0.9) H13B(0.9) C134(0.9) H13C(0.9) H13D(0.9) H13E(0.9)
 C58(0.66667) H58A(0.66667) H58B(0.66667) H58C(0.66667) C116(0.1) H116(0.1)
 C117(0.1) C118(0.1) H118(0.1) C135(0.1) H13F(0.1) H13G(0.1) C136(0.1)
 H13H(0.1) H13I(0.1) H13J(0.1) H20A(0.4) H20B(0.4) H20C(0.6) H20D(0.6)
 C208(0.4) H20E(0.4) H20F(0.4) H20G(0.4) C207(0.6) H20H(0.6) H20I(0.6) H20J(0.6)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C25(H25), C44(H44), C60(H60), C82(H82), C97(H97), C119(H119),
 C137(H137), C159(H159), C174(H174), C193(H193), C209(H209), C231(H231),
 C246(H246), C265(H265), C280(H280)
6.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C57(H57A,H57B), C57(H57C,H57D), C95(H95A,H95B), C133(H13A,
 H13B), C135(H13F,H13G), C172(H17A,H17B), C206(H20A,H20B), C206(H20C,H20D),
 C244(H24D,H24E), C278(H27A,H27B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C40(H40), C42(H42), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63),
 C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72),
  C74(H74), C75(H75), C78(H78), C80(H80), C84(H84), C85(H85), C86(H86),
 C87(H87), C88(H88), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C99(H99),
  C100(H100), C101(H101), C102(H102), C103(H103), C105(H105), C106(H106),
 C107(H107), C108(H108), C109(H109), C121(H121), C122(H122), C123(H123),
 C124(H124), C125(H125), C127(H127), C128(H128), C129(H129), C130(H130),
 C131(H131), C139(H139), C140(H140), C141(H141), C142(H142), C143(H143),
 C145(H145), C146(H146), C147(H147), C148(H148), C149(H149), C112(H112),
 C114(H114), C116(H116), C118(H118), C151(H151), C152(H152), C155(H155),
 C157(H157), C161(H161), C162(H162), C163(H163), C164(H164), C165(H165),
 C167(H167), C168(H168), C169(H169), C170(H170), C171(H171), C176(H176),
 C177(H177), C178(H178), C179(H179), C180(H180), C182(H182), C183(H183),
 C184(H184), C185(H185), C186(H186), C189(H189), C191(H191), C195(H195),
 C196(H196), C197(H197), C198(H198), C199(H199), C201(H201), C202(H202),
 C203(H203), C204(H204), C205(H205), C211(H211), C212(H212), C213(H213),
 C214(H214), C215(H215), C217(H217), C218(H218), C219(H219), C220(H220),
 C221(H221), C223(H223), C224(H224), C227(H227), C229(H229), C233(H233),
 C234(H234), C235(H235), C236(H236), C237(H237), C239(H239), C240(H240),
 C241(H241), C242(H242), C243(H243), C248(H248), C249(H249), C250(H250),
 C251(H251), C252(H252), C254(H254), C255(H255), C256(H256), C257(H257),
 C258(H258), C261(H261), C263(H263), C267(H267), C268(H268), C269(H269),
 C270(H270), C271(H271), C273(H273), C274(H274), C275(H275), C276(H276),
 C277(H277), C282(H282), C283(H283), C284(H284), C285(H285), C286(H286),
 C288(H288), C289(H289), C290(H290), C291(H291), C292(H292)
6.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C96(H96A,H96B,H96C), C59(H59A,H59B,H59C), C134(H13C,H13D,
 H13E), C58(H58A,H58B,H58C), C136(H13H,H13I,H13J), C173(H17C,H17D,H17E),
 C245(H24F,H24G,H24H), C279(H27C,H27D,H27E), C208(H20E,H20F,H20G), C207(H20H,
 H20I,H20J)
;
_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+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_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
Cu1 Cu -0.02879(2) 0.64493(2) 0.22758(2) 0.01820(4) Uani 1 1 d . . . . .
H H 0.0320(10) 0.6425(8) 0.2316(8) 0.033(6) Uiso 1 1 d . . . . .
HA H -0.0125(9) 0.6431(8) 0.2809(8) 0.029(6) Uiso 1 1 d . . . . .
Cu2 Cu 0.05101(2) 0.64231(2) 0.28502(2) 0.01855(4) Uani 1 1 d . . . . .
N1 N -0.12533(5) 0.61300(5) 0.15952(4) 0.0183(3) Uani 1 1 d . . . . .
N2 N -0.11617(5) 0.68336(5) 0.15533(4) 0.0178(2) Uani 1 1 d . . . . .
N3 N 0.14543(6) 0.60607(5) 0.35303(4) 0.0194(3) Uani 1 1 d . . . . .
N4 N 0.13983(5) 0.67653(5) 0.35823(4) 0.0177(2) Uani 1 1 d . . . . .
C1 C -0.09268(6) 0.64704(5) 0.17935(5) 0.0163(3) Uani 1 1 d . . . . .
C2 C -0.16165(6) 0.67177(6) 0.12185(5) 0.0211(3) Uani 1 1 d . . . . .
H2 H -0.184228 0.691308 0.101072 0.025 Uiso 1 1 calc R U . . .
C3 C -0.16770(6) 0.62752(6) 0.12443(6) 0.0213(3) Uani 1 1 d . . . . .
H3 H -0.195363 0.609759 0.105977 0.026 Uiso 1 1 calc R U . . .
C4 C -0.09067(6) 0.72606(5) 0.16175(5) 0.0178(3) Uani 1 1 d . . . . .
C5 C -0.09054(6) 0.75280(6) 0.19590(5) 0.0194(3) Uani 1 1 d . . . . .
C6 C -0.06020(7) 0.79128(6) 0.20413(6) 0.0227(3) Uani 1 1 d . . . . .
H6 H -0.059362 0.809742 0.227313 0.027 Uiso 1 1 calc R U . . .
C7 C -0.03099(7) 0.80353(6) 0.17937(6) 0.0235(3) Uani 1 1 d . . . . .
C8 C -0.03411(7) 0.77714(6) 0.14441(6) 0.0227(3) Uani 1 1 d . . . . .
H8 H -0.015605 0.785942 0.126570 0.027 Uiso 1 1 calc R U . . .
C9 C -0.06372(7) 0.73817(6) 0.13501(5) 0.0203(3) Uani 1 1 d . . . . .
C10 C -0.12280(7) 0.73936(6) 0.22274(5) 0.0206(3) Uani 1 1 d . . . . .
H10 H -0.112670 0.708059 0.232260 0.025 Uiso 1 1 calc R U . . .
C11 C -0.18180(7) 0.73902(6) 0.19746(6) 0.0219(3) Uani 1 1 d . . . . .
C12 C -0.20537(8) 0.76264(7) 0.16011(6) 0.0302(4) Uani 1 1 d . . . . .
H12 H -0.184371 0.779306 0.148247 0.036 Uiso 1 1 calc R U . . .
C13 C -0.25979(8) 0.76213(8) 0.13976(7) 0.0360(5) Uani 1 1 d . . . . .
H13 H -0.275639 0.778217 0.113968 0.043 Uiso 1 1 calc R U . . .
C14 C -0.29076(8) 0.73843(8) 0.15682(7) 0.0365(5) Uani 1 1 d . . . . .
H14 H -0.327799 0.737909 0.142661 0.044 Uiso 1 1 calc R U . . .
C15 C -0.26782(8) 0.71549(8) 0.19450(7) 0.0340(4) Uani 1 1 d . . . . .
H15 H -0.289098 0.699649 0.206672 0.041 Uiso 1 1 calc R U . . .
C16 C -0.21361(7) 0.71553(7) 0.21467(6) 0.0277(4) Uani 1 1 d . . . . .
H16 H -0.197989 0.699398 0.240470 0.033 Uiso 1 1 calc R U . . .
C17 C -0.11144(7) 0.76702(6) 0.26285(6) 0.0226(3) Uani 1 1 d . . . . .
C18 C -0.07988(7) 0.74971(7) 0.30219(6) 0.0268(4) Uani 1 1 d . . . . .
H18 H -0.064078 0.721291 0.303631 0.032 Uiso 1 1 calc R U . . .
C19 C -0.07140(8) 0.77397(8) 0.33950(6) 0.0333(4) Uani 1 1 d . . . . .
H19 H -0.050728 0.761615 0.366318 0.040 Uiso 1 1 calc R U . . .
C20 C -0.09300(8) 0.81598(9) 0.33757(7) 0.0372(5) Uani 1 1 d . . . . .
H20 H -0.086458 0.832664 0.362974 0.045 Uiso 1 1 calc R U . . .
C21 C -0.12409(8) 0.83364(8) 0.29867(7) 0.0340(4) Uani 1 1 d . . . . .
H21 H -0.138882 0.862466 0.297378 0.041 Uiso 1 1 calc R U . . .
C22 C -0.13372(8) 0.80932(7) 0.26152(6) 0.0284(4) Uani 1 1 d . . . . .
H22 H -0.155588 0.821422 0.234942 0.034 Uiso 1 1 calc R U . . .
C23 C 0.00471(8) 0.84374(7) 0.19178(7) 0.0303(4) Uani 1 1 d . . . . .
H23A H -0.002377 0.859855 0.214833 0.036 Uiso 1 1 calc R U . . .
H23B H 0.041565 0.833309 0.203466 0.036 Uiso 1 1 calc R U . . .
C24 C -0.00100(13) 0.87576(9) 0.15609(9) 0.0568(8) Uani 1 1 d . . . . .
H24A H 0.007413 0.860569 0.133543 0.085 Uiso 1 1 calc R U . . .
H24B H 0.023064 0.900850 0.166925 0.085 Uiso 1 1 calc R U . . .
H24C H -0.037197 0.886755 0.144507 0.085 Uiso 1 1 calc R U . . .
C25 C -0.06725(7) 0.70966(6) 0.09656(5) 0.0217(3) Uani 1 1 d . . . . .
H25 H -0.081655 0.680347 0.101251 0.026 Uiso 1 1 calc R U . . .
C26 C -0.01351(7) 0.69947(7) 0.09442(6) 0.0275(4) Uani 1 1 d . . . . .
C27 C 0.01911(8) 0.66998(7) 0.12421(8) 0.0353(5) Uani 1 1 d . . . . .
H27 H 0.008691 0.658910 0.146436 0.042 Uiso 1 1 calc R U . . .
C28 C 0.06669(9) 0.65653(9) 0.12186(10) 0.0503(7) Uani 1 1 d . . . . .
H28 H 0.088100 0.635727 0.141899 0.060 Uiso 1 1 calc R U . . .
C29 C 0.08267(10) 0.67326(12) 0.09069(10) 0.0633(9) Uani 1 1 d . . . . .
H29 H 0.114886 0.663598 0.088768 0.076 Uiso 1 1 calc R U . . .
C30 C 0.05251(11) 0.70378(15) 0.06231(9) 0.0713(11) Uani 1 1 d . . . . .
H30 H 0.064646 0.716590 0.041708 0.086 Uiso 1 1 calc R U . . .
C31 C 0.00370(9) 0.71619(12) 0.06361(8) 0.0513(7) Uani 1 1 d . . . . .
H31 H -0.017832 0.736418 0.042967 0.062 Uiso 1 1 calc R U . . .
C32 C -0.10646(7) 0.72755(7) 0.05482(6) 0.0269(4) Uani 1 1 d . . . . .
C33 C -0.11016(9) 0.77191(8) 0.04384(7) 0.0376(5) Uani 1 1 d . . . . .
H33 H -0.089216 0.793194 0.063570 0.045 Uiso 1 1 calc R U . . .
C34 C -0.14458(10) 0.78584(10) 0.00381(8) 0.0502(6) Uani 1 1 d . . . . .
H34 H -0.146303 0.816453 -0.003618 0.060 Uiso 1 1 calc R U . . .
C35 C -0.17570(10) 0.75591(11) -0.02467(8) 0.0500(7) Uani 1 1 d . . . . .
H35 H -0.199147 0.765643 -0.051716 0.060 Uiso 1 1 calc R U . . .
C36 C -0.17289(10) 0.71137(11) -0.01392(8) 0.0513(7) Uani 1 1 d . . . . .
H36 H -0.194430 0.690353 -0.033611 0.062 Uiso 1 1 calc R U . . .
C37 C -0.13845(9) 0.69724(9) 0.02584(7) 0.0396(5) Uani 1 1 d . . . . .
H37 H -0.136853 0.666605 0.033169 0.047 Uiso 1 1 calc R U . . .
C38 C -0.11762(6) 0.56862(5) 0.17686(5) 0.0186(3) Uani 1 1 d . . . . .
C39 C -0.07762(7) 0.54212(6) 0.17232(6) 0.0208(3) Uani 1 1 d . . . . .
C40 C -0.06808(7) 0.50110(6) 0.19273(6) 0.0255(3) Uani 1 1 d . . . . .
H40 H -0.040891 0.482818 0.190334 0.031 Uiso 1 1 calc R U . . .
C41 C -0.09714(8) 0.48595(6) 0.21660(7) 0.0277(4) Uani 1 1 d . . . . .
C42 C -0.13849(7) 0.51198(6) 0.21811(6) 0.0257(4) Uani 1 1 d . . . . .
H42 H -0.159655 0.501271 0.233142 0.031 Uiso 1 1 calc R U . . .
C43 C -0.14977(7) 0.55337(6) 0.19819(6) 0.0204(3) Uani 1 1 d . . . . .
C44 C -0.04997(7) 0.55683(6) 0.14246(6) 0.0232(3) Uani 1 1 d . . . . .
H44 H -0.039741 0.588677 0.149279 0.028 Uiso 1 1 calc R U . . .
C45 C 0.00028(7) 0.53114(6) 0.14862(6) 0.0248(3) Uani 1 1 d . . . . .
C46 C 0.04731(8) 0.54567(7) 0.17852(7) 0.0296(4) Uani 1 1 d . . . . .
H46 H 0.047703 0.571173 0.195333 0.035 Uiso 1 1 calc R U . . .
C47 C 0.09394(8) 0.52331(8) 0.18418(8) 0.0380(5) Uani 1 1 d . . . . .
H47 H 0.125961 0.533802 0.204606 0.046 Uiso 1 1 calc R U . . .
C48 C 0.09393(9) 0.48611(9) 0.16038(9) 0.0428(5) Uani 1 1 d . . . . .
H48 H 0.125861 0.470893 0.164408 0.051 Uiso 1 1 calc R U . . .
C49 C 0.04751(9) 0.47092(9) 0.13063(9) 0.0431(5) Uani 1 1 d . . . . .
H49 H 0.047400 0.445086 0.114305 0.052 Uiso 1 1 calc R U . . .
C50 C 0.00086(8) 0.49344(7) 0.12456(7) 0.0342(4) Uani 1 1 d . . . . .
H50 H -0.030955 0.483042 0.103806 0.041 Uiso 1 1 calc R U . . .
C51 C -0.08759(8) 0.55539(7) 0.09616(6) 0.0266(4) Uani 1 1 d . . . . .
C52 C -0.07541(10) 0.58053(8) 0.06599(7) 0.0360(5) Uani 1 1 d . . . . .
H52 H -0.044405 0.598097 0.074574 0.043 Uiso 1 1 calc R U . . .
C53 C -0.10859(11) 0.57990(9) 0.02339(8) 0.0452(6) Uani 1 1 d . . . . .
H53 H -0.100138 0.597197 0.003084 0.054 Uiso 1 1 calc R U . . .
C54 C -0.15351(10) 0.55449(10) 0.01039(7) 0.0465(6) Uani 1 1 d . . . . .
H54 H -0.176121 0.554236 -0.018701 0.056 Uiso 1 1 calc R U . . .
C55 C -0.16531(10) 0.52941(10) 0.04010(8) 0.0454(6) Uani 1 1 d . . . . .
H55 H -0.196219 0.511710 0.031292 0.054 Uiso 1 1 calc R U . . .
C56 C -0.13265(8) 0.52967(8) 0.08268(7) 0.0344(4) Uani 1 1 d . . . . .
H56 H -0.141273 0.512078 0.102724 0.041 Uiso 1 1 calc R U . . .
C57 C -0.08386(10) 0.44229(8) 0.23981(9) 0.0434(6) Uani 1 1 d D . . . .
H57A H -0.083609 0.445347 0.269211 0.052 Uiso 0.5 1 calc R U P A 1
H57B H -0.048866 0.431839 0.241254 0.052 Uiso 0.5 1 calc R U P A 1
H57C H -0.068792 0.422585 0.223546 0.052 Uiso 0.5 1 calc R U P B 2
H57D H -0.055915 0.447834 0.267844 0.052 Uiso 0.5 1 calc R U P B 2
C60 C -0.19786(7) 0.57956(6) 0.19738(6) 0.0222(3) Uani 1 1 d . . . . .
H60 H -0.191260 0.611330 0.192007 0.027 Uiso 1 1 calc R U . . .
C61 C -0.24684(7) 0.56513(6) 0.16042(6) 0.0246(3) Uani 1 1 d . . . . .
C62 C -0.25426(9) 0.52232(8) 0.14436(8) 0.0383(5) Uani 1 1 d . . . . .
H62 H -0.227301 0.500813 0.155664 0.046 Uiso 1 1 calc R U . . .
C63 C -0.30081(10) 0.51029(9) 0.11178(9) 0.0478(6) Uani 1 1 d . . . . .
H63 H -0.305445 0.480643 0.101254 0.057 Uiso 1 1 calc R U . . .
C64 C -0.33992(9) 0.54101(10) 0.09485(8) 0.0453(6) Uani 1 1 d . . . . .
H64 H -0.371470 0.532819 0.072446 0.054 Uiso 1 1 calc R U . . .
C65 C -0.33325(9) 0.58352(10) 0.11042(7) 0.0430(6) Uani 1 1 d . . . . .
H65 H -0.360494 0.604746 0.098919 0.052 Uiso 1 1 calc R U . . .
C66 C -0.28684(8) 0.59606(8) 0.14301(6) 0.0333(4) Uani 1 1 d . . . . .
H66 H -0.282535 0.625784 0.153337 0.040 Uiso 1 1 calc R U . . .
C67 C -0.20531(7) 0.57837(6) 0.24009(6) 0.0255(3) Uani 1 1 d . . . . .
C68 C -0.23991(9) 0.54956(8) 0.24873(7) 0.0343(4) Uani 1 1 d . . . . .
H68 H -0.260495 0.529537 0.227374 0.041 Uiso 1 1 calc R U . . .
C69 C -0.24455(10) 0.54994(9) 0.28892(8) 0.0443(6) Uani 1 1 d . . . . .
H69 H -0.267920 0.529788 0.294769 0.053 Uiso 1 1 calc R U . . .
C70 C -0.21560(10) 0.57924(10) 0.32007(8) 0.0475(6) Uani 1 1 d . . . . .
H70 H -0.219324 0.579618 0.347108 0.057 Uiso 1 1 calc R U . . .
C71 C -0.18137(11) 0.60783(10) 0.31171(8) 0.0470(6) Uani 1 1 d . . . . .
H71 H -0.161295 0.628121 0.333014 0.056 Uiso 1 1 calc R U . . .
C72 C -0.17597(9) 0.60721(8) 0.27216(7) 0.0354(4) Uani 1 1 d . . . . .
H72 H -0.151725 0.626893 0.266920 0.042 Uiso 1 1 calc R U . . .
C73 C 0.11475(7) 0.64114(5) 0.33350(5) 0.0190(3) Uani 1 1 d . . . . .
C74 C 0.18426(6) 0.66340(6) 0.39221(5) 0.0207(3) Uani 1 1 d . . . . .
H74 H 0.207494 0.682072 0.413505 0.025 Uiso 1 1 calc R U . . .
C75 C 0.18779(7) 0.61883(6) 0.38889(5) 0.0218(3) Uani 1 1 d . . . . .
H75 H 0.214040 0.599923 0.407411 0.026 Uiso 1 1 calc R U . . .
C76 C 0.11691(6) 0.72023(5) 0.35203(5) 0.0177(3) Uani 1 1 d . . . . .
C77 C 0.09051(7) 0.73408(6) 0.37862(5) 0.0199(3) Uani 1 1 d . . . . .
C78 C 0.06376(7) 0.77437(6) 0.36925(6) 0.0242(3) Uani 1 1 d . . . . .
H78 H 0.045198 0.784319 0.386671 0.029 Uiso 1 1 calc R U . . .
C79 C 0.06351(7) 0.80048(6) 0.33498(6) 0.0251(3) Uani 1 1 d . . . . .
C80 C 0.09211(7) 0.78656(6) 0.31054(6) 0.0233(3) Uani 1 1 d . . . . .
H80 H 0.093123 0.804938 0.287848 0.028 Uiso 1 1 calc R U . . .
C81 C 0.11932(6) 0.74653(6) 0.31828(5) 0.0196(3) Uani 1 1 d . . . . .
C82 C 0.09102(7) 0.70564(6) 0.41629(5) 0.0214(3) Uani 1 1 d . . . . .
H82 H 0.103018 0.675434 0.411238 0.026 Uiso 1 1 calc R U . . .
C83 C 0.13090(7) 0.72143(7) 0.45869(6) 0.0273(4) Uani 1 1 d . . . . .
C84 C 0.16068(9) 0.68950(9) 0.48692(7) 0.0385(5) Uani 1 1 d . . . . .
H84 H 0.157494 0.659117 0.478571 0.046 Uiso 1 1 calc R U . . .
C85 C 0.19502(11) 0.70140(11) 0.52717(8) 0.0531(7) Uani 1 1 d . . . . .
H85 H 0.214721 0.679052 0.546235 0.064 Uiso 1 1 calc R U . . .
C86 C 0.20080(11) 0.74513(12) 0.53970(8) 0.0544(7) Uani 1 1 d . . . . .
H86 H 0.224471 0.753174 0.567251 0.065 Uiso 1 1 calc R U . . .
C87 C 0.17195(11) 0.77717(11) 0.51192(8) 0.0511(7) Uani 1 1 d . . . . .
H87 H 0.175530 0.807495 0.520504 0.061 Uiso 1 1 calc R U . . .
C88 C 0.13749(9) 0.76566(8) 0.47130(7) 0.0382(5) Uani 1 1 d . . . . .
H88 H 0.118437 0.788212 0.452164 0.046 Uiso 1 1 calc R U . . .
C89 C 0.03621(7) 0.69911(7) 0.41785(6) 0.0259(4) Uani 1 1 d . . . . .
C90 C 0.01928(9) 0.71910(10) 0.44778(7) 0.0421(5) Uani 1 1 d . . . . .
H90 H 0.041565 0.739394 0.467878 0.051 Uiso 1 1 calc R U . . .
C91 C -0.03039(11) 0.70948(13) 0.44846(9) 0.0589(8) Uani 1 1 d . . . . .
H91 H -0.042048 0.723819 0.468639 0.071 Uiso 1 1 calc R U . . .
C92 C -0.06260(10) 0.67946(12) 0.42022(10) 0.0589(8) Uani 1 1 d . . . . .
H92 H -0.095642 0.671871 0.421785 0.071 Uiso 1 1 calc R U . . .
C93 C -0.04676(9) 0.66058(10) 0.38983(10) 0.0510(7) Uani 1 1 d . . . . .
H93 H -0.069394 0.640550 0.369645 0.061 Uiso 1 1 calc R U . . .
C94 C 0.00255(8) 0.67056(8) 0.38826(7) 0.0355(4) Uani 1 1 d . . . . .
H94 H 0.012980 0.657651 0.366745 0.043 Uiso 1 1 calc R U . . .
C95 C 0.03080(9) 0.84256(7) 0.32285(7) 0.0336(4) Uani 1 1 d . . . . .
H95A H 0.038885 0.857701 0.299778 0.040 Uiso 1 1 calc R U . . .
H95B H -0.006762 0.834101 0.311257 0.040 Uiso 1 1 calc R U . . .
C96 C 0.03903(15) 0.87480(10) 0.35845(11) 0.0721(11) Uani 1 1 d . . . . .
H96A H 0.013805 0.899278 0.348663 0.108 Uiso 1 1 calc R U . . .
H96B H 0.074830 0.886653 0.367618 0.108 Uiso 1 1 calc R U . . .
H96C H 0.033850 0.859630 0.382454 0.108 Uiso 1 1 calc R U . . .
C97 C 0.15055(7) 0.73077(6) 0.29144(5) 0.0195(3) Uani 1 1 d . . . . .
H97 H 0.138943 0.699616 0.282410 0.023 Uiso 1 1 calc R U . . .
C98 C 0.13997(7) 0.75772(6) 0.25067(5) 0.0207(3) Uani 1 1 d . . . . .
C99 C 0.10583(7) 0.74112(6) 0.21204(6) 0.0240(3) Uani 1 1 d . . . . .
H99 H 0.087960 0.713854 0.211427 0.029 Uiso 1 1 calc R U . . .
C100 C 0.09763(7) 0.76418(7) 0.17421(6) 0.0278(4) Uani 1 1 d . . . . .
H100 H 0.074801 0.752252 0.147890 0.033 Uiso 1 1 calc R U . . .
C101 C 0.12254(8) 0.80423(7) 0.17484(6) 0.0297(4) Uani 1 1 d . . . . .
H101 H 0.116457 0.820092 0.149044 0.036 Uiso 1 1 calc R U . . .
C102 C 0.15641(8) 0.82131(7) 0.21310(6) 0.0290(4) Uani 1 1 d . . . . .
H102 H 0.173535 0.848938 0.213604 0.035 Uiso 1 1 calc R U . . .
C103 C 0.16537(7) 0.79796(6) 0.25084(6) 0.0252(3) Uani 1 1 d . . . . .
H103 H 0.189046 0.809581 0.276977 0.030 Uiso 1 1 calc R U . . .
C104 C 0.20955(7) 0.72889(6) 0.31598(5) 0.0206(3) Uani 1 1 d . . . . .
C105 C 0.24037(7) 0.70778(6) 0.29633(6) 0.0256(3) Uani 1 1 d . . . . .
H105 H 0.223975 0.694724 0.268989 0.031 Uiso 1 1 calc R U . . .
C106 C 0.29441(8) 0.70551(7) 0.31596(6) 0.0280(4) Uani 1 1 d . . . . .
H106 H 0.314795 0.691479 0.301846 0.034 Uiso 1 1 calc R U . . .
C107 C 0.31889(8) 0.72375(7) 0.35630(7) 0.0312(4) Uani 1 1 d . . . . .
H107 H 0.355838 0.721346 0.370290 0.037 Uiso 1 1 calc R U . . .
C108 C 0.28902(8) 0.74537(8) 0.37581(7) 0.0323(4) Uani 1 1 d . . . . .
H108 H 0.305630 0.758559 0.403061 0.039 Uiso 1 1 calc R U . . .
C109 C 0.23455(7) 0.74802(7) 0.35583(6) 0.0261(4) Uani 1 1 d . . . . .
H109 H 0.214413 0.763028 0.369590 0.031 Uiso 1 1 calc R U . . .
C110 C 0.13643(7) 0.56150(6) 0.33589(5) 0.0217(3) Uani 1 1 d . . . . .
C111 C 0.16762(7) 0.54572(6) 0.31383(6) 0.0239(3) Uani 1 1 d D . . . .
C115 C 0.09746(7) 0.53541(6) 0.34228(6) 0.0250(3) Uani 1 1 d D . . . .
C119 C 0.21332(7) 0.57332(6) 0.31199(6) 0.0242(3) Uani 1 1 d . . . . .
H119 H 0.204441 0.605140 0.314945 0.029 Uiso 1 1 calc R U . . .
C120 C 0.22163(8) 0.56957(6) 0.26977(6) 0.0261(3) Uani 1 1 d . . . . .
C121 C 0.19817(8) 0.60067(7) 0.23778(7) 0.0311(4) Uani 1 1 d . . . . .
H121 H 0.176944 0.623520 0.242662 0.037 Uiso 1 1 calc R U . . .
C122 C 0.20522(10) 0.59889(9) 0.19901(7) 0.0408(5) Uani 1 1 d . . . . .
H122 H 0.189266 0.620591 0.177721 0.049 Uiso 1 1 calc R U . . .
C123 C 0.23527(10) 0.56573(10) 0.19137(8) 0.0475(6) Uani 1 1 d . . . . .
H123 H 0.239982 0.564362 0.164733 0.057 Uiso 1 1 calc R U . . .
C124 C 0.25860(10) 0.53441(10) 0.22239(8) 0.0462(6) Uani 1 1 d . . . . .
H124 H 0.279149 0.511340 0.216947 0.055 Uiso 1 1 calc R U . . .
C125 C 0.25226(9) 0.53636(8) 0.26160(7) 0.0360(5) Uani 1 1 d . . . . .
H125 H 0.268941 0.514893 0.282934 0.043 Uiso 1 1 calc R U . . .
C126 C 0.26338(8) 0.56312(7) 0.34975(6) 0.0269(4) Uani 1 1 d . . . . .
C127 C 0.30038(9) 0.59684(8) 0.36552(7) 0.0367(5) Uani 1 1 d . . . . .
H127 H 0.293885 0.625433 0.352622 0.044 Uiso 1 1 calc R U . . .
C128 C 0.34665(9) 0.58918(10) 0.39987(7) 0.0439(6) Uani 1 1 d . . . . .
H128 H 0.371349 0.612607 0.410255 0.053 Uiso 1 1 calc R U . . .
C129 C 0.35692(10) 0.54846(10) 0.41879(8) 0.0491(6) Uani 1 1 d . . . . .
H129 H 0.388466 0.543535 0.442438 0.059 Uiso 1 1 calc R U . . .
C130 C 0.32145(12) 0.51456(10) 0.40349(9) 0.0561(7) Uani 1 1 d . . . . .
H130 H 0.328906 0.485896 0.416171 0.067 Uiso 1 1 calc R U . . .
C131 C 0.27456(10) 0.52189(8) 0.36949(8) 0.0430(5) Uani 1 1 d . . . . .
H131 H 0.249923 0.498336 0.359696 0.052 Uiso 1 1 calc R U . . .
C137 C 0.07016(7) 0.55232(6) 0.37166(6) 0.0253(3) Uani 1 1 d . . . . .
H137 H 0.061983 0.584447 0.364577 0.030 Uiso 1 1 calc R U . . .
C138 C 0.01802(7) 0.52927(6) 0.36516(6) 0.0259(3) Uani 1 1 d . . . . .
C139 C 0.01409(9) 0.49346(7) 0.39019(8) 0.0341(4) Uani 1 1 d . . . . .
H139 H 0.044773 0.482512 0.411913 0.041 Uiso 1 1 calc R U . . .
C140 C -0.03387(10) 0.47361(8) 0.38386(9) 0.0412(5) Uani 1 1 d . . . . .
H140 H -0.035785 0.448967 0.400952 0.049 Uiso 1 1 calc R U . . .
C141 C -0.07892(10) 0.48947(8) 0.35282(8) 0.0419(5) Uani 1 1 d . . . . .
H141 H -0.111915 0.476029 0.348602 0.050 Uiso 1 1 calc R U . . .
C142 C -0.07553(9) 0.52536(9) 0.32778(8) 0.0409(5) Uani 1 1 d . . . . .
H142 H -0.106433 0.536590 0.306504 0.049 Uiso 1 1 calc R U . . .
C143 C -0.02735(9) 0.54487(8) 0.33365(7) 0.0346(4) Uani 1 1 d . . . . .
H143 H -0.025372 0.569006 0.316035 0.041 Uiso 1 1 calc R U . . .
C144 C 0.10704(8) 0.55047(7) 0.41823(6) 0.0294(4) Uani 1 1 d . . . . .
C145 C 0.09561(9) 0.57564(8) 0.44861(7) 0.0366(5) Uani 1 1 d . . . . .
H145 H 0.065013 0.593715 0.440035 0.044 Uiso 1 1 calc R U . . .
C146 C 0.12830(11) 0.57471(10) 0.49124(8) 0.0476(6) Uani 1 1 d . . . . .
H146 H 0.120117 0.592317 0.511489 0.057 Uiso 1 1 calc R U . . .
C147 C 0.17252(12) 0.54835(11) 0.50424(8) 0.0556(7) Uani 1 1 d . . . . .
H147 H 0.194922 0.547758 0.533389 0.067 Uiso 1 1 calc R U . . .
C148 C 0.18408(12) 0.52281(11) 0.47468(9) 0.0558(7) Uani 1 1 d . . . . .
H148 H 0.214355 0.504344 0.483545 0.067 Uiso 1 1 calc R U . . .
C149 C 0.15157(9) 0.52398(9) 0.43189(8) 0.0412(5) Uani 1 1 d . . . . .
H149 H 0.160023 0.506372 0.411771 0.049 Uiso 1 1 calc R U . . .
C59 C -0.1287(5) 0.4080(5) 0.2129(5) 0.103(5) Uiso 0.3333 1 d D . P C 1
H59A H -0.125813 0.402738 0.185090 0.154 Uiso 0.3333 1 calc R U P C 1
H59B H -0.163302 0.420508 0.208884 0.154 Uiso 0.3333 1 calc R U P C 1
H59C H -0.124292 0.379777 0.228487 0.154 Uiso 0.3333 1 calc R U P C 1
C112 C 0.15796(9) 0.50262(7) 0.29688(7) 0.0242(4) Uani 0.9 1 d D . P D 1
H112 H 0.178569 0.491339 0.281609 0.029 Uiso 0.9 1 calc R U P D 1
C113 C 0.11920(8) 0.47615(7) 0.30184(7) 0.0255(4) Uani 0.9 1 d D . P D 1
C114 C 0.08978(9) 0.49260(7) 0.32492(8) 0.0263(4) Uani 0.9 1 d D . P D 1
H114 H 0.063694 0.474160 0.328971 0.032 Uiso 0.9 1 calc R U P D 1
C133 C 0.10858(9) 0.43002(7) 0.28248(9) 0.0347(5) Uani 0.9 1 d D . P D 1
H13A H 0.137839 0.421208 0.273318 0.042 Uiso 0.9 1 calc R U P D 1
H13B H 0.107355 0.408590 0.304484 0.042 Uiso 0.9 1 calc R U P D 1
C134 C 0.05793(11) 0.42752(9) 0.24492(9) 0.0413(6) Uani 0.9 1 d . . P D 1
H13C H 0.028503 0.433442 0.254338 0.062 Uiso 0.9 1 calc R U P D 1
H13D H 0.054069 0.397751 0.232253 0.062 Uiso 0.9 1 calc R U P D 1
H13E H 0.058175 0.449751 0.223651 0.062 Uiso 0.9 1 calc R U P D 1
C58 C -0.12573(16) 0.41820(12) 0.24720(18) 0.0570(12) Uani 0.6667 1 d D . P C 2
H58A H -0.152009 0.409171 0.219808 0.085 Uiso 0.6667 1 calc R U P C 2
H58B H -0.142214 0.437407 0.262361 0.085 Uiso 0.6667 1 calc R U P C 2
H58C H -0.111288 0.391705 0.264447 0.085 Uiso 0.6667 1 calc R U P C 2
C116 C 0.1385(7) 0.5126(5) 0.2851(5) 0.019(3) Uiso 0.1 1 d D . P D 2
H116 H 0.149221 0.506583 0.261668 0.023 Uiso 0.1 1 calc R U P D 2
C117 C 0.0966(6) 0.4880(5) 0.2865(5) 0.017(3) Uiso 0.1 1 d D . P D 2
C118 C 0.0725(7) 0.5029(6) 0.3140(5) 0.019(4) Uiso 0.1 1 d D . P D 2
H118 H 0.039957 0.490968 0.313188 0.023 Uiso 0.1 1 calc R U P D 2
C135 C 0.0787(7) 0.4459(5) 0.2622(5) 0.023(3) Uiso 0.1 1 d D . P D 2
H13F H 0.054666 0.431224 0.274221 0.027 Uiso 0.1 1 calc R U P D 2
H13G H 0.057338 0.454459 0.232600 0.027 Uiso 0.1 1 calc R U P D 2
C136 C 0.1135(14) 0.4141(12) 0.2597(12) 0.068(9) Uiso 0.1 1 d . . P D 2
H13H H 0.140962 0.428079 0.251599 0.103 Uiso 0.1 1 calc R U P D 2
H13I H 0.094865 0.391889 0.238209 0.103 Uiso 0.1 1 calc R U P D 2
H13J H 0.129484 0.399516 0.287483 0.103 Uiso 0.1 1 calc R U P D 2
Cu3 Cu 0.47615(2) 0.80880(2) 0.22844(2) 0.01910(4) Uani 1 1 d . . . . .
HB H 0.5399(11) 0.8106(9) 0.2419(9) 0.047(8) Uiso 1 1 d . . . . .
HC H 0.4847(10) 0.8035(8) 0.2807(8) 0.037(7) Uiso 1 1 d . . . . .
Cu4 Cu 0.54811(2) 0.80589(2) 0.29140(2) 0.02026(4) Uani 1 1 d . . . . .
N5 N 0.38951(5) 0.77637(5) 0.15234(4) 0.0170(2) Uani 1 1 d . . . . .
N6 N 0.38373(6) 0.84631(5) 0.16174(5) 0.0189(3) Uani 1 1 d . . . . .
N7 N 0.63622(5) 0.76820(5) 0.36380(5) 0.0198(3) Uani 1 1 d . . . . .
N8 N 0.64152(6) 0.83874(5) 0.35988(5) 0.0198(3) Uani 1 1 d . . . . .
C150 C 0.41440(6) 0.81028(5) 0.17875(5) 0.0173(3) Uani 1 1 d . . . . .
C151 C 0.34399(7) 0.79089(6) 0.12012(5) 0.0213(3) Uani 1 1 d . . . . .
H151 H 0.320079 0.773242 0.098244 0.026 Uiso 1 1 calc R U . . .
C152 C 0.34061(7) 0.83482(6) 0.12611(5) 0.0216(3) Uani 1 1 d . . . . .
H152 H 0.313796 0.854306 0.109172 0.026 Uiso 1 1 calc R U . . .
C153 C 0.41230(6) 0.73273(5) 0.15576(5) 0.0173(3) Uani 1 1 d . . . . .
C154 C 0.43679(7) 0.72085(6) 0.12733(5) 0.0199(3) Uani 1 1 d . . . . .
C155 C 0.46028(7) 0.67894(6) 0.13169(6) 0.0223(3) Uani 1 1 d . . . . .
H155 H 0.476018 0.669947 0.111960 0.027 Uiso 1 1 calc R U . . .
C156 C 0.46115(7) 0.65008(6) 0.16433(6) 0.0234(3) Uani 1 1 d . . . . .
C157 C 0.43613(7) 0.66304(6) 0.19207(6) 0.0214(3) Uani 1 1 d . . . . .
H157 H 0.436477 0.643421 0.214334 0.026 Uiso 1 1 calc R U . . .
C158 C 0.41069(6) 0.70382(5) 0.18811(5) 0.0185(3) Uani 1 1 d . . . . .
C159 C 0.43498(7) 0.75243(6) 0.09114(5) 0.0218(3) Uani 1 1 d . . . . .
H159 H 0.432880 0.783140 0.101882 0.026 Uiso 1 1 calc R U . . .
C160 C 0.38520(7) 0.74622(6) 0.05196(6) 0.0237(3) Uani 1 1 d . . . . .
C161 C 0.36790(9) 0.78146(8) 0.02370(7) 0.0379(5) Uani 1 1 d . . . . .
H161 H 0.388706 0.807626 0.027970 0.046 Uiso 1 1 calc R U . . .
C162 C 0.32100(10) 0.77922(9) -0.01053(8) 0.0460(6) Uani 1 1 d . . . . .
H162 H 0.309839 0.803743 -0.029498 0.055 Uiso 1 1 calc R U . . .
C163 C 0.29059(9) 0.74185(10) -0.01722(7) 0.0446(6) Uani 1 1 d . . . . .
H163 H 0.258357 0.740206 -0.040788 0.054 Uiso 1 1 calc R U . . .
C164 C 0.30706(10) 0.70687(10) 0.01038(8) 0.0507(7) Uani 1 1 d . . . . .
H164 H 0.285825 0.680973 0.006100 0.061 Uiso 1 1 calc R U . . .
C165 C 0.35485(9) 0.70873(8) 0.04489(7) 0.0403(5) Uani 1 1 d . . . . .
H165 H 0.366209 0.683895 0.063438 0.048 Uiso 1 1 calc R U . . .
C166 C 0.48475(7) 0.75136(7) 0.08057(6) 0.0256(3) Uani 1 1 d . . . . .
C167 C 0.52422(8) 0.78208(8) 0.09953(7) 0.0343(4) Uani 1 1 d . . . . .
H167 H 0.519869 0.803386 0.118881 0.041 Uiso 1 1 calc R U . . .
C168 C 0.57016(9) 0.78199(10) 0.09047(8) 0.0447(6) Uani 1 1 d . . . . .
H168 H 0.596644 0.803503 0.103323 0.054 Uiso 1 1 calc R U . . .
C169 C 0.57740(9) 0.75098(11) 0.06309(7) 0.0477(6) Uani 1 1 d . . . . .
H169 H 0.609036 0.750746 0.057370 0.057 Uiso 1 1 calc R U . . .
C170 C 0.53857(9) 0.72013(10) 0.04387(7) 0.0427(6) Uani 1 1 d . . . . .
H170 H 0.543392 0.698792 0.024742 0.051 Uiso 1 1 calc R U . . .
C171 C 0.49218(8) 0.72025(8) 0.05253(6) 0.0317(4) Uani 1 1 d . . . . .
H171 H 0.465557 0.698990 0.039212 0.038 Uiso 1 1 calc R U . . .
C172 C 0.49006(9) 0.60616(7) 0.17119(7) 0.0323(4) Uani 1 1 d . . . . .
H17A H 0.527630 0.611782 0.187805 0.039 Uiso 1 1 calc R U . . .
H17B H 0.476416 0.586841 0.188701 0.039 Uiso 1 1 calc R U . . .
C173 C 0.48611(16) 0.58131(9) 0.13149(10) 0.0659(10) Uani 1 1 d . . . . .
H17C H 0.501201 0.599353 0.114469 0.099 Uiso 1 1 calc R U . . .
H17D H 0.449134 0.575137 0.114792 0.099 Uiso 1 1 calc R U . . .
H17E H 0.505408 0.553199 0.139245 0.099 Uiso 1 1 calc R U . . .
C174 C 0.37949(6) 0.71617(5) 0.21596(5) 0.0186(3) Uani 1 1 d . . . . .
H174 H 0.389356 0.747378 0.225957 0.022 Uiso 1 1 calc R U . . .
C175 C 0.32056(7) 0.71595(6) 0.19093(6) 0.0219(3) Uani 1 1 d . . . . .
C176 C 0.29785(8) 0.69130(7) 0.15382(6) 0.0288(4) Uani 1 1 d . . . . .
H176 H 0.319388 0.675360 0.141960 0.035 Uiso 1 1 calc R U . . .
C177 C 0.24345(9) 0.69006(8) 0.13407(7) 0.0381(5) Uani 1 1 d . . . . .
H177 H 0.227918 0.672988 0.108858 0.046 Uiso 1 1 calc R U . . .
C178 C 0.21198(8) 0.71343(8) 0.15086(8) 0.0394(5) Uani 1 1 d . . . . .
H178 H 0.174911 0.712931 0.136952 0.047 Uiso 1 1 calc R U . . .
C179 C 0.23437(8) 0.73746(8) 0.18778(8) 0.0355(5) Uani 1 1 d . . . . .
H179 H 0.212685 0.753198 0.199630 0.043 Uiso 1 1 calc R U . . .
C180 C 0.28837(7) 0.73881(7) 0.20775(7) 0.0273(4) Uani 1 1 d . . . . .
H180 H 0.303529 0.755556 0.233231 0.033 Uiso 1 1 calc R U . . .
C181 C 0.39120(7) 0.68728(6) 0.25574(5) 0.0194(3) Uani 1 1 d . . . . .
C182 C 0.36580(7) 0.64651(6) 0.25414(6) 0.0221(3) Uani 1 1 d . . . . .
H182 H 0.341762 0.635911 0.227681 0.027 Uiso 1 1 calc R U . . .
C183 C 0.37543(8) 0.62136(6) 0.29091(6) 0.0276(4) Uani 1 1 d . . . . .
H183 H 0.358360 0.593535 0.289480 0.033 Uiso 1 1 calc R U . . .
C184 C 0.40992(8) 0.63694(7) 0.32960(6) 0.0294(4) Uani 1 1 d . . . . .
H184 H 0.416497 0.619819 0.354758 0.035 Uiso 1 1 calc R U . . .
C185 C 0.43476(8) 0.67729(7) 0.33167(6) 0.0293(4) Uani 1 1 d . . . . .
H185 H 0.457968 0.688086 0.358363 0.035 Uiso 1 1 calc R U . . .
C186 C 0.42603(7) 0.70235(6) 0.29482(6) 0.0241(3) Uani 1 1 d . . . . .
H186 H 0.443916 0.729789 0.296418 0.029 Uiso 1 1 calc R U . . .
C187 C 0.39352(6) 0.88804(5) 0.18426(5) 0.0194(3) Uani 1 1 d . . . . .
C188 C 0.43274(7) 0.91628(6) 0.18132(6) 0.0224(3) Uani 1 1 d . . . . .
C189 C 0.44624(7) 0.95334(6) 0.20824(7) 0.0267(4) Uani 1 1 d . . . . .
H189 H 0.473248 0.972663 0.207093 0.032 Uiso 1 1 calc R U . . .
C190 C 0.42104(7) 0.96260(6) 0.23671(7) 0.0266(4) Uani 1 1 d . . . . .
C191 C 0.37964(7) 0.93542(6) 0.23640(6) 0.0260(4) Uani 1 1 d . . . . .
H191 H 0.360833 0.942496 0.254479 0.031 Uiso 1 1 calc R U . . .
C192 C 0.36515(7) 0.89814(6) 0.21024(6) 0.0219(3) Uani 1 1 d . . . . .
C193 C 0.45693(7) 0.90769(6) 0.14770(6) 0.0246(3) Uani 1 1 d . . . . .
H193 H 0.468305 0.875845 0.150647 0.030 Uiso 1 1 calc R U . . .
C194 C 0.41624(8) 0.91324(7) 0.10267(7) 0.0301(4) Uani 1 1 d . . . . .
C195 C 0.36992(9) 0.93674(9) 0.09436(8) 0.0420(5) Uani 1 1 d . . . . .
H195 H 0.362462 0.949925 0.117244 0.050 Uiso 1 1 calc R U . . .
C196 C 0.33425(11) 0.94119(11) 0.05282(9) 0.0565(7) Uani 1 1 d . . . . .
H196 H 0.302246 0.956739 0.047655 0.068 Uiso 1 1 calc R U . . .
C197 C 0.34495(13) 0.92324(11) 0.01914(9) 0.0630(8) Uani 1 1 d . . . . .
H197 H 0.320614 0.926509 -0.009199 0.076 Uiso 1 1 calc R U . . .
C198 C 0.39155(14) 0.90039(10) 0.02697(9) 0.0584(8) Uani 1 1 d . . . . .
H198 H 0.399395 0.888109 0.003904 0.070 Uiso 1 1 calc R U . . .
C199 C 0.42690(11) 0.89537(8) 0.06857(8) 0.0419(5) Uani 1 1 d . . . . .
H199 H 0.458703 0.879518 0.073688 0.050 Uiso 1 1 calc R U . . .
C200 C 0.50550(8) 0.93570(7) 0.15355(7) 0.0281(4) Uani 1 1 d . . . . .
C201 C 0.50142(9) 0.97801(8) 0.13547(8) 0.0383(5) Uani 1 1 d . . . . .
H201 H 0.467805 0.989662 0.119183 0.046 Uiso 1 1 calc R U . . .
C202 C 0.54628(10) 1.00336(8) 0.14109(9) 0.0438(6) Uani 1 1 d . . . . .
H202 H 0.543062 1.032329 0.129092 0.053 Uiso 1 1 calc R U . . .
C203 C 0.59538(9) 0.98632(9) 0.16412(8) 0.0421(5) Uani 1 1 d . . . . .
H203 H 0.625992 1.003390 0.167803 0.050 Uiso 1 1 calc R U . . .
C204 C 0.59970(9) 0.94394(9) 0.18190(8) 0.0413(5) Uani 1 1 d . . . . .
H204 H 0.633390 0.931896 0.197333 0.050 Uiso 1 1 calc R U . . .
C205 C 0.55489(8) 0.91920(8) 0.17714(7) 0.0332(4) Uani 1 1 d . . . . .
H205 H 0.558145 0.890746 0.190166 0.040 Uiso 1 1 calc R U . . .
C206 C 0.43777(8) 1.00131(7) 0.26739(8) 0.0363(5) Uani 1 1 d D . . . .
H20A H 0.472112 1.013046 0.268471 0.044 Uiso 0.4 1 calc R U P E 1
H20B H 0.441022 0.991804 0.296444 0.044 Uiso 0.4 1 calc R U P E 1
H20C H 0.457719 0.989419 0.296169 0.044 Uiso 0.6 1 calc R U P F 2
H20D H 0.462059 1.020204 0.258891 0.044 Uiso 0.6 1 calc R U P F 2
C209 C 0.31737(7) 0.87056(6) 0.20793(6) 0.0239(3) Uani 1 1 d . . . . .
H209 H 0.323302 0.839914 0.198967 0.029 Uiso 1 1 calc R U . . .
C210 C 0.31206(9) 0.86604(8) 0.25123(7) 0.0347(5) Uani 1 1 d . . . . .
C211 C 0.34300(13) 0.83424(9) 0.27926(8) 0.0564(8) Uani 1 1 d . . . . .
H211 H 0.366899 0.816649 0.271296 0.068 Uiso 1 1 calc R U . . .
C212 C 0.33877(19) 0.82839(14) 0.31873(10) 0.0893(14) Uani 1 1 d . . . . .
H212 H 0.358971 0.805964 0.337388 0.107 Uiso 1 1 calc R U . . .
C213 C 0.30582(19) 0.85454(18) 0.33121(11) 0.1025(17) Uani 1 1 d . . . . .
H213 H 0.303682 0.850464 0.358573 0.123 Uiso 1 1 calc R U . . .
C214 C 0.27623(13) 0.88623(17) 0.30462(10) 0.0898(14) Uani 1 1 d . . . . .
H214 H 0.253812 0.904614 0.313569 0.108 Uiso 1 1 calc R U . . .
C215 C 0.27864(10) 0.89196(12) 0.26392(8) 0.0536(8) Uani 1 1 d . . . . .
H215 H 0.257226 0.913700 0.245103 0.064 Uiso 1 1 calc R U . . .
C216 C 0.26794(7) 0.88836(7) 0.17331(6) 0.0253(3) Uani 1 1 d . . . . .
C217 C 0.22966(8) 0.85867(7) 0.14910(7) 0.0321(4) Uani 1 1 d . . . . .
H217 H 0.234638 0.827570 0.153959 0.038 Uiso 1 1 calc R U . . .
C218 C 0.18441(9) 0.87436(9) 0.11799(7) 0.0374(5) Uani 1 1 d . . . . .
H218 H 0.158844 0.853702 0.101433 0.045 Uiso 1 1 calc R U . . .
C219 C 0.17555(9) 0.91914(10) 0.11046(8) 0.0444(6) Uani 1 1 d . . . . .
H219 H 0.143825 0.929453 0.089524 0.053 Uiso 1 1 calc R U . . .
C220 C 0.21354(11) 0.94882(10) 0.13382(10) 0.0548(7) Uani 1 1 d . . . . .
H220 H 0.208315 0.979860 0.128658 0.066 Uiso 1 1 calc R U . . .
C221 C 0.25962(9) 0.93342(8) 0.16503(8) 0.0415(5) Uani 1 1 d . . . . .
H221 H 0.285643 0.954141 0.180816 0.050 Uiso 1 1 calc R U . . .
C222 C 0.61019(6) 0.80365(5) 0.34063(5) 0.0195(3) Uani 1 1 d . . . . .
C223 C 0.68557(7) 0.82554(6) 0.39411(6) 0.0224(3) Uani 1 1 d . . . . .
H223 H 0.712567 0.844166 0.412156 0.027 Uiso 1 1 calc R U . . .
C224 C 0.68223(6) 0.78094(6) 0.39650(5) 0.0217(3) Uani 1 1 d . . . . .
H224 H 0.706559 0.761884 0.416606 0.026 Uiso 1 1 calc R U . . .
C225 C 0.63062(6) 0.88283(6) 0.34202(5) 0.0199(3) Uani 1 1 d . . . . .
C226 C 0.59231(7) 0.90858(6) 0.34984(6) 0.0219(3) Uani 1 1 d . . . . .
C227 C 0.57991(7) 0.94941(6) 0.32949(7) 0.0270(4) Uani 1 1 d . . . . .
H227 H 0.554194 0.967577 0.334435 0.032 Uiso 1 1 calc R U . . .
C228 C 0.60403(8) 0.96439(7) 0.30215(7) 0.0302(4) Uani 1 1 d . . . . .
C229 C 0.64260(7) 0.93833(7) 0.29577(6) 0.0275(4) Uani 1 1 d . . . . .
H229 H 0.659233 0.948556 0.277035 0.033 Uiso 1 1 calc R U . . .
C230 C 0.65736(7) 0.89760(6) 0.31621(6) 0.0226(3) Uani 1 1 d . . . . .
C231 C 0.56923(7) 0.89316(6) 0.38242(6) 0.0232(3) Uani 1 1 d . . . . .
H231 H 0.560613 0.860880 0.376768 0.028 Uiso 1 1 calc R U . . .
C232 C 0.60936(8) 0.89654(7) 0.42774(7) 0.0301(4) Uani 1 1 d . . . . .
C233 C 0.65591(9) 0.91997(9) 0.43782(8) 0.0420(5) Uani 1 1 d . . . . .
H233 H 0.663704 0.935202 0.416047 0.050 Uiso 1 1 calc R U . . .
C234 C 0.69164(10) 0.92134(12) 0.47999(9) 0.0565(8) Uani 1 1 d . . . . .
H234 H 0.723995 0.936680 0.486360 0.068 Uiso 1 1 calc R U . . .
C235 C 0.68049(12) 0.90095(12) 0.51191(9) 0.0626(8) Uani 1 1 d . . . . .
H235 H 0.704790 0.902111 0.540433 0.075 Uiso 1 1 calc R U . . .
C236 C 0.63302(13) 0.87835(11) 0.50227(9) 0.0581(7) Uani 1 1 d . . . . .
H236 H 0.624489 0.864591 0.524396 0.070 Uiso 1 1 calc R U . . .
C237 C 0.59839(11) 0.87593(9) 0.46059(8) 0.0441(5) Uani 1 1 d . . . . .
H237 H 0.566495 0.859887 0.454270 0.053 Uiso 1 1 calc R U . . .
C238 C 0.51845(7) 0.91665(6) 0.37861(6) 0.0240(3) Uani 1 1 d . . . . .
C239 C 0.51763(8) 0.95473(7) 0.40189(7) 0.0300(4) Uani 1 1 d . . . . .
H239 H 0.549733 0.966856 0.420741 0.036 Uiso 1 1 calc R U . . .
C240 C 0.47051(9) 0.97529(7) 0.39795(8) 0.0344(4) Uani 1 1 d . . . . .
H240 H 0.470533 1.001134 0.414236 0.041 Uiso 1 1 calc R U . . .
C241 C 0.42368(9) 0.95815(8) 0.37038(8) 0.0371(5) Uani 1 1 d . . . . .
H241 H 0.391477 0.972280 0.367589 0.044 Uiso 1 1 calc R U . . .
C242 C 0.42364(8) 0.92040(8) 0.34682(7) 0.0354(4) Uani 1 1 d . . . . .
H242 H 0.391429 0.908575 0.327842 0.042 Uiso 1 1 calc R U . . .
C243 C 0.47087(7) 0.89976(7) 0.35096(7) 0.0289(4) Uani 1 1 d . . . . .
H243 H 0.470641 0.873823 0.334732 0.035 Uiso 1 1 calc R U . . .
C244 C 0.59133(10) 1.00975(8) 0.28160(9) 0.0468(6) Uani 1 1 d . . . . .
H24D H 0.553307 1.015667 0.273509 0.056 Uiso 1 1 calc R U . . .
H24E H 0.599763 1.010250 0.255307 0.056 Uiso 1 1 calc R U . . .
C245 C 0.62265(13) 1.04613(8) 0.31209(13) 0.0647(9) Uani 1 1 d . . . . .
H24F H 0.614496 1.075108 0.297838 0.097 Uiso 1 1 calc R U . . .
H24G H 0.660293 1.040102 0.320349 0.097 Uiso 1 1 calc R U . . .
H24H H 0.613212 1.046468 0.337599 0.097 Uiso 1 1 calc R U . . .
C246 C 0.70376(7) 0.87185(6) 0.31328(6) 0.0236(3) Uani 1 1 d . . . . .
H246 H 0.699163 0.840271 0.320672 0.028 Uiso 1 1 calc R U . . .
C247 C 0.70474(7) 0.87133(7) 0.26827(6) 0.0262(4) Uani 1 1 d . . . . .
C248 C 0.66818(9) 0.84428(8) 0.23841(7) 0.0354(4) Uani 1 1 d . . . . .
H248 H 0.643016 0.828377 0.246316 0.042 Uiso 1 1 calc R U . . .
C249 C 0.66815(11) 0.84032(10) 0.19726(8) 0.0476(6) Uani 1 1 d . . . . .
H249 H 0.643380 0.821510 0.177218 0.057 Uiso 1 1 calc R U . . .
C250 C 0.70425(11) 0.86384(11) 0.18561(8) 0.0501(6) Uani 1 1 d . . . . .
H250 H 0.704675 0.860807 0.157598 0.060 Uiso 1 1 calc R U . . .
C251 C 0.73980(9) 0.89177(10) 0.21442(8) 0.0451(6) Uani 1 1 d . . . . .
H251 H 0.763807 0.908652 0.205946 0.054 Uiso 1 1 calc R U . . .
C252 C 0.74039(8) 0.89514(8) 0.25592(7) 0.0342(4) Uani 1 1 d . . . . .
H252 H 0.765375 0.913868 0.275892 0.041 Uiso 1 1 calc R U . . .
C253 C 0.75479(7) 0.88831(7) 0.34697(6) 0.0253(3) Uani 1 1 d . . . . .
C254 C 0.76475(9) 0.93302(8) 0.35712(7) 0.0340(4) Uani 1 1 d . . . . .
H254 H 0.738556 0.954490 0.343415 0.041 Uiso 1 1 calc R U . . .
C255 C 0.81247(10) 0.94694(9) 0.38704(8) 0.0430(5) Uani 1 1 d . . . . .
H255 H 0.818931 0.977718 0.393139 0.052 Uiso 1 1 calc R U . . .
C256 C 0.85011(9) 0.91612(10) 0.40768(7) 0.0420(6) Uani 1 1 d . . . . .
H256 H 0.882791 0.925523 0.427958 0.050 Uiso 1 1 calc R U . . .
C257 C 0.84039(8) 0.87135(10) 0.39891(7) 0.0407(5) Uani 1 1 d . . . . .
H257 H 0.866146 0.849992 0.413746 0.049 Uiso 1 1 calc R U . . .
C258 C 0.79341(8) 0.85741(8) 0.36868(7) 0.0322(4) Uani 1 1 d . . . . .
H258 H 0.787372 0.826587 0.362628 0.039 Uiso 1 1 calc R U . . .
C259 C 0.61450(6) 0.72399(6) 0.35758(6) 0.0206(3) Uani 1 1 d . . . . .
C260 C 0.61654(7) 0.69845(6) 0.32331(6) 0.0215(3) Uani 1 1 d . . . . .
C261 C 0.59385(7) 0.65647(6) 0.31765(6) 0.0256(3) Uani 1 1 d . . . . .
H261 H 0.594613 0.638630 0.294545 0.031 Uiso 1 1 calc R U . . .
C262 C 0.56987(7) 0.63964(6) 0.34496(6) 0.0257(3) Uani 1 1 d . . . . .
C263 C 0.56891(7) 0.66581(6) 0.37845(6) 0.0255(3) Uani 1 1 d . . . . .
H263 H 0.552877 0.654579 0.397223 0.031 Uiso 1 1 calc R U . . .
C264 C 0.59092(7) 0.70837(6) 0.38542(6) 0.0228(3) Uani 1 1 d . . . . .
C265 C 0.64477(7) 0.71676(6) 0.29513(6) 0.0233(3) Uani 1 1 d . . . . .
H265 H 0.632773 0.748240 0.288372 0.028 Uiso 1 1 calc R U . . .
C266 C 0.63226(7) 0.69311(6) 0.25271(6) 0.0223(3) Uani 1 1 d . . . . .
C267 C 0.59830(7) 0.71308(7) 0.21564(6) 0.0273(4) Uani 1 1 d . . . . .
H267 H 0.581325 0.740218 0.217379 0.033 Uiso 1 1 calc R U . . .
C268 C 0.58914(8) 0.69359(7) 0.17625(7) 0.0313(4) Uani 1 1 d . . . . .
H268 H 0.566611 0.707818 0.151069 0.038 Uiso 1 1 calc R U . . .
C269 C 0.61257(8) 0.65360(7) 0.17337(7) 0.0311(4) Uani 1 1 d . . . . .
H269 H 0.605737 0.640219 0.146292 0.037 Uiso 1 1 calc R U . . .
C270 C 0.64602(8) 0.63298(6) 0.20990(6) 0.0273(4) Uani 1 1 d . . . . .
H270 H 0.661951 0.605360 0.207965 0.033 Uiso 1 1 calc R U . . .
C271 C 0.65619(7) 0.65290(6) 0.24944(6) 0.0243(3) Uani 1 1 d . . . . .
H271 H 0.679634 0.639020 0.274448 0.029 Uiso 1 1 calc R U . . .
C272 C 0.70426(7) 0.71845(6) 0.31808(6) 0.0254(3) Uani 1 1 d . . . . .
C273 C 0.73075(8) 0.69210(7) 0.35327(7) 0.0308(4) Uani 1 1 d . . . . .
H273 H 0.711569 0.672944 0.364816 0.037 Uiso 1 1 calc R U . . .
C274 C 0.78541(8) 0.69369(8) 0.37170(7) 0.0369(5) Uani 1 1 d . . . . .
H274 H 0.803339 0.675684 0.395793 0.044 Uiso 1 1 calc R U . . .
C275 C 0.81349(8) 0.72141(8) 0.35494(8) 0.0394(5) Uani 1 1 d . . . . .
H275 H 0.850682 0.722617 0.367704 0.047 Uiso 1 1 calc R U . . .
C276 C 0.78777(8) 0.74729(8) 0.31982(8) 0.0364(5) Uani 1 1 d . . . . .
H276 H 0.807169 0.766178 0.308241 0.044 Uiso 1 1 calc R U . . .
C277 C 0.73343(8) 0.74572(7) 0.30136(7) 0.0299(4) Uani 1 1 d . . . . .
H277 H 0.715860 0.763466 0.276989 0.036 Uiso 1 1 calc R U . . .
C278 C 0.54526(8) 0.59381(7) 0.33770(7) 0.0318(4) Uani 1 1 d . . . . .
H27A H 0.573315 0.571232 0.343044 0.038 Uiso 1 1 calc R U . . .
H27B H 0.527779 0.588751 0.358515 0.038 Uiso 1 1 calc R U . . .
C279 C 0.50580(9) 0.58747(8) 0.29340(7) 0.0356(4) Uani 1 1 d . . . . .
H27C H 0.479118 0.610902 0.287162 0.053 Uiso 1 1 calc R U . . .
H27D H 0.488964 0.558324 0.291359 0.053 Uiso 1 1 calc R U . . .
H27E H 0.523594 0.589055 0.272783 0.053 Uiso 1 1 calc R U . . .
C280 C 0.59100(7) 0.73689(6) 0.42267(6) 0.0246(3) Uani 1 1 d . . . . .
H280 H 0.592934 0.768381 0.413735 0.030 Uiso 1 1 calc R U . . .
C281 C 0.64013(7) 0.72962(7) 0.46202(6) 0.0284(4) Uani 1 1 d . . . . .
C282 C 0.66961(11) 0.69165(9) 0.47002(8) 0.0492(6) Uani 1 1 d . . . . .
H282 H 0.658043 0.666744 0.451594 0.059 Uiso 1 1 calc R U . . .
C283 C 0.71677(11) 0.68911(11) 0.50520(10) 0.0614(8) Uani 1 1 d . . . . .
H283 H 0.737114 0.662638 0.510077 0.074 Uiso 1 1 calc R U . . .
C284 C 0.73370(10) 0.72386(11) 0.53229(8) 0.0523(7) Uani 1 1 d . . . . .
H284 H 0.765726 0.721819 0.556023 0.063 Uiso 1 1 calc R U . . .
C285 C 0.70458(11) 0.76169(11) 0.52531(8) 0.0527(7) Uani 1 1 d . . . . .
H285 H 0.715919 0.786061 0.544445 0.063 Uiso 1 1 calc R U . . .
C286 C 0.65844(10) 0.76467(9) 0.49034(8) 0.0449(6) Uani 1 1 d . . . . .
H286 H 0.638727 0.791480 0.485570 0.054 Uiso 1 1 calc R U . . .
C287 C 0.54058(8) 0.73372(7) 0.43212(6) 0.0297(4) Uani 1 1 d . . . . .
C288 C 0.53281(9) 0.70165(9) 0.45901(7) 0.0402(5) Uani 1 1 d . . . . .
H288 H 0.559574 0.680487 0.472249 0.048 Uiso 1 1 calc R U . . .
C289 C 0.48599(10) 0.70037(12) 0.46666(9) 0.0539(7) Uani 1 1 d . . . . .
H289 H 0.480807 0.678098 0.484819 0.065 Uiso 1 1 calc R U . . .
C290 C 0.44756(10) 0.73087(12) 0.44826(9) 0.0568(8) Uani 1 1 d . . . . .
H290 H 0.415880 0.729865 0.453895 0.068 Uiso 1 1 calc R U . . .
C291 C 0.45418(10) 0.76290(10) 0.42175(9) 0.0520(7) Uani 1 1 d . . . . .
H291 H 0.427166 0.783981 0.408882 0.062 Uiso 1 1 calc R U . . .
C292 C 0.50098(9) 0.76445(8) 0.41369(8) 0.0398(5) Uani 1 1 d . . . . .
H292 H 0.505685 0.786795 0.395395 0.048 Uiso 1 1 calc R U . . .
C208 C 0.3944(4) 1.0376(4) 0.2504(4) 0.067(4) Uani 0.4 1 d D . P G 1
H20E H 0.362262 1.027572 0.254361 0.101 Uiso 0.4 1 calc R U P G 1
H20F H 0.387100 1.042788 0.220052 0.101 Uiso 0.4 1 calc R U P G 1
H20G H 0.406494 1.065379 0.266265 0.101 Uiso 0.4 1 calc R U P G 1
C207 C 0.3942(3) 1.0304(2) 0.2704(2) 0.0524(19) Uani 0.6 1 d D . P G 2
H20H H 0.375654 1.044294 0.242648 0.079 Uiso 0.6 1 calc R U P G 2
H20I H 0.409036 1.053523 0.291900 0.079 Uiso 0.6 1 calc R U P G 2
H20J H 0.369526 1.012162 0.278548 0.079 Uiso 0.6 1 calc R U P G 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'
Cu Cu 0.3201 1.2651 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 0.00 0.1000
-1.00 1.00 1.00 0.1170
1.00 -1.00 -1.00 0.0770
-1.00 -1.00 -1.00 0.1410
1.00 1.00 1.00 0.0970
0.00 0.00 1.00 0.0600
0.00 0.00 -1.00 0.0990
-1.00 -1.00 1.00 0.0930
-1.00 0.00 0.00 0.1670
0.00 -1.00 0.00 0.0210
0.00 1.00 0.00 0.0650
-6.00 -3.00 7.00 0.0930
6.00 3.00 -8.00 0.0980
-6.00 1.00 8.00 0.0890
1.00 5.00 8.00 0.0680
5.00 0.00 1.00 0.1190
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
H Cu1 HA 92.3(12) . . ?
C1 Cu1 H 132.0(9) . . ?
C1 Cu1 HA 135.7(8) . . ?
H Cu2 HA 90.0(12) . . ?
C73 Cu2 H 138.4(8) . . ?
C73 Cu2 HA 131.6(8) . . ?
C1 N1 C3 112.14(14) . . ?
C1 N1 C38 121.50(14) . . ?
C3 N1 C38 126.08(14) . . ?
C1 N2 C2 111.71(14) . . ?
C1 N2 C4 121.54(13) . . ?
C2 N2 C4 126.10(14) . . ?
C73 N3 C75 112.37(14) . . ?
C73 N3 C110 122.67(14) . . ?
C75 N3 C110 124.80(14) . . ?
C73 N4 C74 112.04(14) . . ?
C73 N4 C76 121.64(13) . . ?
C74 N4 C76 125.71(14) . . ?
N1 C1 Cu1 128.88(12) . . ?
N1 C1 N2 102.97(13) . . ?
N2 C1 Cu1 128.12(12) . . ?
N2 C2 H2 126.6 . . ?
C3 C2 N2 106.89(15) . . ?
C3 C2 H2 126.6 . . ?
N1 C3 H3 126.9 . . ?
C2 C3 N1 106.28(15) . . ?
C2 C3 H3 126.9 . . ?
C5 C4 N2 119.54(14) . . ?
C9 C4 N2 118.29(15) . . ?
C9 C4 C5 122.03(15) . . ?
C4 C5 C10 120.10(15) . . ?
C6 C5 C4 117.76(15) . . ?
C6 C5 C10 122.14(15) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 121.92(16) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C8 118.59(16) . . ?
C6 C7 C23 119.76(16) . . ?
C8 C7 C23 121.61(16) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.56(16) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C25 120.72(15) . . ?
C8 C9 C4 118.02(15) . . ?
C8 C9 C25 121.26(15) . . ?
C5 C10 H10 106.6 . . ?
C5 C10 C11 113.02(14) . . ?
C11 C10 H10 106.6 . . ?
C17 C10 C5 113.81(14) . . ?
C17 C10 H10 106.6 . . ?
C17 C10 C11 109.58(14) . . ?
C12 C11 C10 123.67(16) . . ?
C12 C11 C16 118.70(17) . . ?
C16 C11 C10 117.52(16) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.31(19) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.77(19) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.73(19) . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C10 119.82(17) . . ?
C18 C17 C22 118.79(17) . . ?
C22 C17 C10 121.35(16) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.22(19) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(2) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.60(19) . . ?
C21 C22 H22 119.7 . . ?
C7 C23 H23A 108.6 . . ?
C7 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 C7 114.84(18) . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 C25 H25 105.7 . . ?
C9 C25 C26 112.61(14) . . ?
C26 C25 H25 105.7 . . ?
C32 C25 C9 113.03(15) . . ?
C32 C25 H25 105.7 . . ?
C32 C25 C26 113.34(15) . . ?
C27 C26 C25 118.10(18) . . ?
C31 C26 C25 123.8(2) . . ?
C31 C26 C27 118.0(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.9(2) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 120.8(3) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C25 123.20(18) . . ?
C33 C32 C37 118.7(2) . . ?
C37 C32 C25 118.06(19) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(2) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(2) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 C36 120.6(2) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 N1 119.16(15) . . ?
C43 C38 N1 118.99(14) . . ?
C43 C38 C39 121.84(15) . . ?
C38 C39 C44 119.79(15) . . ?
C40 C39 C38 117.68(16) . . ?
C40 C39 C44 122.28(15) . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 122.04(16) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C57 120.24(17) . . ?
C42 C41 C40 118.41(17) . . ?
C42 C41 C57 121.34(18) . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.80(17) . . ?
C43 C42 H42 119.1 . . ?
C38 C43 C60 121.26(15) . . ?
C42 C43 C38 117.97(15) . . ?
C42 C43 C60 120.66(15) . . ?
C39 C44 H44 106.9 . . ?
C39 C44 C51 110.64(15) . . ?
C45 C44 C39 113.56(15) . . ?
C45 C44 H44 106.9 . . ?
C45 C44 C51 111.53(15) . . ?
C51 C44 H44 106.9 . . ?
C46 C45 C44 119.55(17) . . ?
C46 C45 C50 118.38(18) . . ?
C50 C45 C44 122.07(17) . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.71(19) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.3(2) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 119.9(2) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 119.9(2) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 119.6 . . ?
C49 C50 C45 120.7(2) . . ?
C49 C50 H50 119.6 . . ?
C52 C51 C44 118.42(18) . . ?
C56 C51 C44 122.85(17) . . ?
C56 C51 C52 118.71(19) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.1(2) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.7(2) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.4 . . ?
C53 C54 C55 119.2(2) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.9(2) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C55 120.4(2) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C41 C57 H57A 110.5 . . ?
C41 C57 H57B 110.5 . . ?
C41 C57 H57C 107.8 . . ?
C41 C57 H57D 107.8 . . ?
C41 C57 C59 106.0(6) . . ?
H57A C57 H57B 108.7 . . ?
H57C C57 H57D 107.2 . . ?
C59 C57 H57A 110.5 . . ?
C59 C57 H57B 110.5 . . ?
C58 C57 C41 117.9(2) . . ?
C58 C57 H57C 107.8 . . ?
C58 C57 H57D 107.8 . . ?
C43 C60 H60 106.7 . . ?
C43 C60 C61 111.44(15) . . ?
C61 C60 H60 106.7 . . ?
C67 C60 C43 112.24(14) . . ?
C67 C60 H60 106.7 . . ?
C67 C60 C61 112.72(15) . . ?
C62 C61 C60 123.06(17) . . ?
C62 C61 C66 118.34(19) . . ?
C66 C61 C60 118.55(18) . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.8(2) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.3(2) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 120.2 . . ?
C65 C64 C63 119.6(2) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 119.6 . . ?
C64 C65 C66 120.7(2) . . ?
C66 C65 H65 119.6 . . ?
C61 C66 C65 120.2(2) . . ?
C61 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C68 C67 C60 123.01(19) . . ?
C68 C67 C72 118.20(19) . . ?
C72 C67 C60 118.79(18) . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.1(2) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 119.6 . . ?
C70 C69 C68 120.7(2) . . ?
C70 C69 H69 119.6 . . ?
C69 C70 H70 120.3 . . ?
C71 C70 C69 119.4(2) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(3) . . ?
C72 C71 H71 119.9 . . ?
C67 C72 H72 119.3 . . ?
C71 C72 C67 121.3(2) . . ?
C71 C72 H72 119.3 . . ?
N3 C73 Cu2 129.84(12) . . ?
N3 C73 N4 102.84(14) . . ?
N4 C73 Cu2 127.29(12) . . ?
N4 C74 H74 126.8 . . ?
C75 C74 N4 106.31(15) . . ?
C75 C74 H74 126.8 . . ?
N3 C75 H75 126.8 . . ?
C74 C75 N3 106.45(15) . . ?
C74 C75 H75 126.8 . . ?
C77 C76 N4 118.51(14) . . ?
C77 C76 C81 122.26(15) . . ?
C81 C76 N4 119.15(14) . . ?
C76 C77 C82 120.75(15) . . ?
C78 C77 C76 117.66(16) . . ?
C78 C77 C82 121.59(15) . . ?
C77 C78 H78 119.2 . . ?
C77 C78 C79 121.61(16) . . ?
C79 C78 H78 119.2 . . ?
C78 C79 C95 121.30(17) . . ?
C80 C79 C78 118.97(16) . . ?
C80 C79 C95 119.68(17) . . ?
C79 C80 H80 119.1 . . ?
C79 C80 C81 121.88(17) . . ?
C81 C80 H80 119.1 . . ?
C76 C81 C97 120.18(15) . . ?
C80 C81 C76 117.50(15) . . ?
C80 C81 C97 122.31(15) . . ?
C77 C82 H82 105.9 . . ?
C77 C82 C83 113.07(15) . . ?
C77 C82 C89 112.59(14) . . ?
C83 C82 H82 105.9 . . ?
C83 C82 C89 112.74(15) . . ?
C89 C82 H82 105.9 . . ?
C84 C83 C82 117.99(19) . . ?
C88 C83 C82 123.66(18) . . ?
C88 C83 C84 118.3(2) . . ?
C83 C84 H84 119.6 . . ?
C85 C84 C83 120.8(2) . . ?
C85 C84 H84 119.6 . . ?
C84 C85 H85 119.7 . . ?
C86 C85 C84 120.6(3) . . ?
C86 C85 H85 119.7 . . ?
C85 C86 H86 120.4 . . ?
C85 C86 C87 119.2(2) . . ?
C87 C86 H86 120.4 . . ?
C86 C87 H87 119.6 . . ?
C86 C87 C88 120.7(3) . . ?
C88 C87 H87 119.6 . . ?
C83 C88 C87 120.3(2) . . ?
C83 C88 H88 119.8 . . ?
C87 C88 H88 119.8 . . ?
C90 C89 C82 123.74(19) . . ?
C94 C89 C82 117.41(18) . . ?
C94 C89 C90 118.8(2) . . ?
C89 C90 H90 119.9 . . ?
C89 C90 C91 120.1(3) . . ?
C91 C90 H90 119.9 . . ?
C90 C91 H91 119.7 . . ?
C92 C91 C90 120.6(3) . . ?
C92 C91 H91 119.7 . . ?
C91 C92 H92 120.3 . . ?
C93 C92 C91 119.5(2) . . ?
C93 C92 H92 120.3 . . ?
C92 C93 H93 119.8 . . ?
C92 C93 C94 120.4(3) . . ?
C94 C93 H93 119.8 . . ?
C89 C94 C93 120.4(2) . . ?
C89 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C79 C95 H95A 108.5 . . ?
C79 C95 H95B 108.5 . . ?
H95A C95 H95B 107.5 . . ?
C96 C95 C79 114.9(2) . . ?
C96 C95 H95A 108.5 . . ?
C96 C95 H95B 108.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C81 C97 H97 106.7 . . ?
C81 C97 C98 113.65(14) . . ?
C81 C97 C104 113.53(14) . . ?
C98 C97 H97 106.7 . . ?
C104 C97 H97 106.7 . . ?
C104 C97 C98 109.10(14) . . ?
C99 C98 C97 119.63(15) . . ?
C99 C98 C103 118.75(16) . . ?
C103 C98 C97 121.57(15) . . ?
C98 C99 H99 119.8 . . ?
C98 C99 C100 120.48(17) . . ?
C100 C99 H99 119.8 . . ?
C99 C100 H100 119.9 . . ?
C101 C100 C99 120.25(18) . . ?
C101 C100 H100 119.9 . . ?
C100 C101 H101 120.0 . . ?
C100 C101 C102 119.91(18) . . ?
C102 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 119.94(18) . . ?
C103 C102 H102 120.0 . . ?
C98 C103 H103 119.7 . . ?
C102 C103 C98 120.66(17) . . ?
C102 C103 H103 119.7 . . ?
C105 C104 C97 117.45(15) . . ?
C109 C104 C97 124.27(16) . . ?
C109 C104 C105 118.25(17) . . ?
C104 C105 H105 119.4 . . ?
C106 C105 C104 121.19(18) . . ?
C106 C105 H105 119.4 . . ?
C105 C106 H106 120.0 . . ?
C105 C106 C107 120.07(18) . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 120.3 . . ?
C108 C107 C106 119.37(18) . . ?
C108 C107 H107 120.3 . . ?
C107 C108 H108 119.7 . . ?
C107 C108 C109 120.52(19) . . ?
C109 C108 H108 119.7 . . ?
C104 C109 C108 120.56(18) . . ?
C104 C109 H109 119.7 . . ?
C108 C109 H109 119.7 . . ?
C111 C110 N3 118.54(16) . . ?
C111 C110 C115 122.23(16) . . ?
C115 C110 N3 119.22(16) . . ?
C110 C111 C119 120.17(16) . . ?
C110 C111 C112 117.89(17) . . ?
C110 C111 C116 107.5(7) . . ?
C112 C111 C119 121.72(17) . . ?
C116 C111 C119 128.6(6) . . ?
C110 C115 C137 119.29(16) . . ?
C114 C115 C110 117.39(18) . . ?
C114 C115 C137 122.91(17) . . ?
C118 C115 C110 120.8(7) . . ?
C118 C115 C137 116.9(7) . . ?
C111 C119 H119 106.6 . . ?
C111 C119 C120 113.49(15) . . ?
C111 C119 C126 111.10(15) . . ?
C120 C119 H119 106.6 . . ?
C120 C119 C126 111.84(15) . . ?
C126 C119 H119 106.6 . . ?
C121 C120 C119 119.27(18) . . ?
C125 C120 C119 122.66(18) . . ?
C125 C120 C121 118.07(19) . . ?
C120 C121 H121 119.4 . . ?
C122 C121 C120 121.2(2) . . ?
C122 C121 H121 119.4 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 C121 119.9(2) . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 120.0 . . ?
C122 C123 C124 119.9(2) . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 119.8 . . ?
C123 C124 C125 120.4(2) . . ?
C125 C124 H124 119.8 . . ?
C120 C125 H125 119.8 . . ?
C124 C125 C120 120.4(2) . . ?
C124 C125 H125 119.8 . . ?
C127 C126 C119 118.70(18) . . ?
C131 C126 C119 123.72(19) . . ?
C131 C126 C127 117.6(2) . . ?
C126 C127 H127 119.6 . . ?
C128 C127 C126 120.9(2) . . ?
C128 C127 H127 119.6 . . ?
C127 C128 H128 119.7 . . ?
C129 C128 C127 120.6(2) . . ?
C129 C128 H128 119.7 . . ?
C128 C129 H129 120.2 . . ?
C128 C129 C130 119.6(2) . . ?
C130 C129 H129 120.2 . . ?
C129 C130 H130 119.8 . . ?
C129 C130 C131 120.4(3) . . ?
C131 C130 H130 119.8 . . ?
C126 C131 C130 120.9(2) . . ?
C126 C131 H131 119.6 . . ?
C130 C131 H131 119.6 . . ?
C115 C137 H137 106.7 . . ?
C115 C137 C138 113.87(16) . . ?
C115 C137 C144 110.87(16) . . ?
C138 C137 H137 106.7 . . ?
C138 C137 C144 111.52(15) . . ?
C144 C137 H137 106.7 . . ?
C139 C138 C137 122.33(18) . . ?
C143 C138 C137 119.04(17) . . ?
C143 C138 C139 118.63(19) . . ?
C138 C139 H139 119.5 . . ?
C140 C139 C138 121.0(2) . . ?
C140 C139 H139 119.5 . . ?
C139 C140 H140 119.9 . . ?
C141 C140 C139 120.3(2) . . ?
C141 C140 H140 119.9 . . ?
C140 C141 H141 120.3 . . ?
C140 C141 C142 119.3(2) . . ?
C142 C141 H141 120.3 . . ?
C141 C142 H142 119.8 . . ?
C143 C142 C141 120.5(2) . . ?
C143 C142 H142 119.8 . . ?
C138 C143 H143 119.8 . . ?
C142 C143 C138 120.3(2) . . ?
C142 C143 H143 119.8 . . ?
C145 C144 C137 119.49(19) . . ?
C149 C144 C137 122.45(19) . . ?
C149 C144 C145 118.1(2) . . ?
C144 C145 H145 119.5 . . ?
C146 C145 C144 121.0(2) . . ?
C146 C145 H145 119.5 . . ?
C145 C146 H146 119.9 . . ?
C147 C146 C145 120.2(2) . . ?
C147 C146 H146 119.9 . . ?
C146 C147 H147 120.2 . . ?
C146 C147 C148 119.6(2) . . ?
C148 C147 H147 120.2 . . ?
C147 C148 H148 119.9 . . ?
C147 C148 C149 120.3(3) . . ?
C149 C148 H148 119.9 . . ?
C144 C149 C148 120.9(2) . . ?
C144 C149 H149 119.5 . . ?
C148 C149 H149 119.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C111 C112 H112 119.2 . . ?
C113 C112 C111 121.57(19) . . ?
C113 C112 H112 119.2 . . ?
C112 C113 C114 118.91(18) . . ?
C112 C113 C133 120.8(2) . . ?
C114 C113 C133 120.3(2) . . ?
C115 C114 H114 119.0 . . ?
C113 C114 C115 121.97(19) . . ?
C113 C114 H114 119.0 . . ?
C113 C133 H13A 109.1 . . ?
C113 C133 H13B 109.1 . . ?
H13A C133 H13B 107.8 . . ?
C134 C133 C113 112.5(2) . . ?
C134 C133 H13A 109.1 . . ?
C134 C133 H13B 109.1 . . ?
C133 C134 H13C 109.5 . . ?
C133 C134 H13D 109.5 . . ?
C133 C134 H13E 109.5 . . ?
H13C C134 H13D 109.5 . . ?
H13C C134 H13E 109.5 . . ?
H13D C134 H13E 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C111 C116 H116 115.7 . . ?
C117 C116 C111 128.5(13) . . ?
C117 C116 H116 115.7 . . ?
C116 C117 C118 116.6(12) . . ?
C116 C117 C135 123.3(12) . . ?
C118 C117 C135 120.0(12) . . ?
C115 C118 C117 117.3(12) . . ?
C115 C118 H118 121.4 . . ?
C117 C118 H118 121.4 . . ?
C117 C135 H13F 106.8 . . ?
C117 C135 H13G 106.8 . . ?
H13F C135 H13G 106.7 . . ?
C136 C135 C117 122(2) . . ?
C136 C135 H13F 106.8 . . ?
C136 C135 H13G 106.8 . . ?
C135 C136 H13H 109.5 . . ?
C135 C136 H13I 109.5 . . ?
C135 C136 H13J 109.5 . . ?
H13H C136 H13I 109.5 . . ?
H13H C136 H13J 109.5 . . ?
H13I C136 H13J 109.5 . . ?
HB Cu3 HC 88.8(13) . . ?
C150 Cu3 HB 139.7(10) . . ?
C150 Cu3 HC 131.4(9) . . ?
HB Cu4 HC 92.0(14) . . ?
C222 Cu4 HB 131.0(10) . . ?
C222 Cu4 HC 137.1(9) . . ?
C150 N5 C151 111.63(14) . . ?
C150 N5 C153 122.03(13) . . ?
C151 N5 C153 125.96(14) . . ?
C150 N6 C152 111.54(14) . . ?
C150 N6 C187 120.14(14) . . ?
C152 N6 C187 127.58(14) . . ?
C222 N7 C224 111.96(14) . . ?
C222 N7 C259 122.48(14) . . ?
C224 N7 C259 125.17(14) . . ?
C222 N8 C223 112.32(14) . . ?
C222 N8 C225 120.85(14) . . ?
C223 N8 C225 126.49(14) . . ?
N5 C150 Cu3 129.23(12) . . ?
N6 C150 Cu3 127.22(12) . . ?
N6 C150 N5 103.54(13) . . ?
N5 C151 H151 126.8 . . ?
C152 C151 N5 106.37(15) . . ?
C152 C151 H151 126.8 . . ?
N6 C152 H152 126.5 . . ?
C151 C152 N6 106.91(15) . . ?
C151 C152 H152 126.5 . . ?
C154 C153 N5 118.61(14) . . ?
C154 C153 C158 121.85(15) . . ?
C158 C153 N5 119.51(14) . . ?
C153 C154 C155 118.29(15) . . ?
C153 C154 C159 119.95(15) . . ?
C155 C154 C159 121.68(15) . . ?
C154 C155 H155 119.3 . . ?
C156 C155 C154 121.44(16) . . ?
C156 C155 H155 119.3 . . ?
C155 C156 C157 118.63(16) . . ?
C155 C156 C172 121.59(16) . . ?
C157 C156 C172 119.74(16) . . ?
C156 C157 H157 119.0 . . ?
C158 C157 C156 122.00(16) . . ?
C158 C157 H157 119.0 . . ?
C153 C158 C174 120.39(14) . . ?
C157 C158 C153 117.72(15) . . ?
C157 C158 C174 121.81(15) . . ?
C154 C159 H159 106.0 . . ?
C160 C159 C154 111.97(15) . . ?
C160 C159 H159 106.0 . . ?
C166 C159 C154 113.34(14) . . ?
C166 C159 H159 106.0 . . ?
C166 C159 C160 112.84(14) . . ?
C161 C160 C159 118.39(18) . . ?
C165 C160 C159 123.13(17) . . ?
C165 C160 C161 118.32(19) . . ?
C160 C161 H161 119.4 . . ?
C162 C161 C160 121.2(2) . . ?
C162 C161 H161 119.4 . . ?
C161 C162 H162 119.9 . . ?
C163 C162 C161 120.2(2) . . ?
C163 C162 H162 119.9 . . ?
C162 C163 H163 120.4 . . ?
C162 C163 C164 119.3(2) . . ?
C164 C163 H163 120.4 . . ?
C163 C164 H164 119.6 . . ?
C163 C164 C165 120.8(2) . . ?
C165 C164 H164 119.6 . . ?
C160 C165 C164 120.2(2) . . ?
C160 C165 H165 119.9 . . ?
C164 C165 H165 119.9 . . ?
C167 C166 C159 119.29(18) . . ?
C167 C166 C171 118.62(19) . . ?
C171 C166 C159 122.09(18) . . ?
C166 C167 H167 119.7 . . ?
C166 C167 C168 120.7(2) . . ?
C168 C167 H167 119.7 . . ?
C167 C168 H168 119.8 . . ?
C169 C168 C167 120.4(2) . . ?
C169 C168 H168 119.8 . . ?
C168 C169 H169 120.1 . . ?
C168 C169 C170 119.8(2) . . ?
C170 C169 H169 120.1 . . ?
C169 C170 H170 120.0 . . ?
C169 C170 C171 120.1(2) . . ?
C171 C170 H170 120.0 . . ?
C166 C171 C170 120.4(2) . . ?
C166 C171 H171 119.8 . . ?
C170 C171 H171 119.8 . . ?
C156 C172 H17A 108.4 . . ?
C156 C172 H17B 108.4 . . ?
H17A C172 H17B 107.4 . . ?
C173 C172 C156 115.65(19) . . ?
C173 C172 H17A 108.4 . . ?
C173 C172 H17B 108.4 . . ?
C172 C173 H17C 109.5 . . ?
C172 C173 H17D 109.5 . . ?
C172 C173 H17E 109.5 . . ?
H17C C173 H17D 109.5 . . ?
H17C C173 H17E 109.5 . . ?
H17D C173 H17E 109.5 . . ?
C158 C174 H174 107.0 . . ?
C158 C174 C175 111.92(14) . . ?
C158 C174 C181 114.36(13) . . ?
C175 C174 H174 107.0 . . ?
C175 C174 C181 109.11(13) . . ?
C181 C174 H174 107.0 . . ?
C176 C175 C174 122.61(16) . . ?
C180 C175 C174 118.12(16) . . ?
C180 C175 C176 119.11(17) . . ?
C175 C176 H176 120.1 . . ?
C175 C176 C177 119.8(2) . . ?
C177 C176 H176 120.1 . . ?
C176 C177 H177 119.8 . . ?
C178 C177 C176 120.4(2) . . ?
C178 C177 H177 119.8 . . ?
C177 C178 H178 120.1 . . ?
C179 C178 C177 119.8(2) . . ?
C179 C178 H178 120.1 . . ?
C178 C179 H179 119.9 . . ?
C178 C179 C180 120.2(2) . . ?
C180 C179 H179 119.9 . . ?
C175 C180 H180 119.7 . . ?
C179 C180 C175 120.6(2) . . ?
C179 C180 H180 119.7 . . ?
C182 C181 C174 121.26(15) . . ?
C186 C181 C174 119.85(15) . . ?
C186 C181 C182 118.83(16) . . ?
C181 C182 H182 119.7 . . ?
C183 C182 C181 120.61(17) . . ?
C183 C182 H182 119.7 . . ?
C182 C183 H183 120.1 . . ?
C184 C183 C182 119.88(18) . . ?
C184 C183 H183 120.1 . . ?
C183 C184 H184 120.0 . . ?
C185 C184 C183 120.06(18) . . ?
C185 C184 H184 120.0 . . ?
C184 C185 H185 119.8 . . ?
C184 C185 C186 120.43(18) . . ?
C186 C185 H185 119.8 . . ?
C181 C186 C185 120.19(18) . . ?
C181 C186 H186 119.9 . . ?
C185 C186 H186 119.9 . . ?
C188 C187 N6 119.60(15) . . ?
C192 C187 N6 118.66(15) . . ?
C192 C187 C188 121.66(16) . . ?
C187 C188 C189 117.93(17) . . ?
C187 C188 C193 119.85(16) . . ?
C189 C188 C193 122.12(16) . . ?
C188 C189 H189 119.2 . . ?
C190 C189 C188 121.55(16) . . ?
C190 C189 H189 119.2 . . ?
C189 C190 C206 121.31(17) . . ?
C191 C190 C189 118.58(17) . . ?
C191 C190 C206 120.11(18) . . ?
C190 C191 H191 119.2 . . ?
C192 C191 C190 121.53(17) . . ?
C192 C191 H191 119.2 . . ?
C187 C192 C209 120.54(15) . . ?
C191 C192 C187 118.42(16) . . ?
C191 C192 C209 120.93(16) . . ?
C188 C193 H193 106.9 . . ?
C188 C193 C194 111.17(15) . . ?
C188 C193 C200 113.64(16) . . ?
C194 C193 H193 106.9 . . ?
C200 C193 H193 106.9 . . ?
C200 C193 C194 110.85(15) . . ?
C195 C194 C193 122.6(2) . . ?
C195 C194 C199 118.6(2) . . ?
C199 C194 C193 118.8(2) . . ?
C194 C195 H195 119.7 . . ?
C194 C195 C196 120.6(3) . . ?
C196 C195 H195 119.7 . . ?
C195 C196 H196 119.7 . . ?
C197 C196 C195 120.5(3) . . ?
C197 C196 H196 119.7 . . ?
C196 C197 H197 120.3 . . ?
C196 C197 C198 119.4(3) . . ?
C198 C197 H197 120.3 . . ?
C197 C198 H198 119.9 . . ?
C197 C198 C199 120.1(3) . . ?
C199 C198 H198 119.9 . . ?
C194 C199 C198 120.8(3) . . ?
C194 C199 H199 119.6 . . ?
C198 C199 H199 119.6 . . ?
C201 C200 C193 121.19(18) . . ?
C205 C200 C193 119.92(18) . . ?
C205 C200 C201 118.90(19) . . ?
C200 C201 H201 119.7 . . ?
C202 C201 C200 120.6(2) . . ?
C202 C201 H201 119.7 . . ?
C201 C202 H202 120.0 . . ?
C203 C202 C201 120.0(2) . . ?
C203 C202 H202 120.0 . . ?
C202 C203 H203 120.2 . . ?
C202 C203 C204 119.6(2) . . ?
C204 C203 H203 120.2 . . ?
C203 C204 H204 119.9 . . ?
C205 C204 C203 120.3(2) . . ?
C205 C204 H204 119.9 . . ?
C200 C205 C204 120.6(2) . . ?
C200 C205 H205 119.7 . . ?
C204 C205 H205 119.7 . . ?
C190 C206 H20A 110.4 . . ?
C190 C206 H20B 110.4 . . ?
C190 C206 H20C 108.3 . . ?
C190 C206 H20D 108.3 . . ?
C190 C206 C208 106.6(5) . . ?
H20A C206 H20B 108.6 . . ?
H20C C206 H20D 107.4 . . ?
C208 C206 H20A 110.4 . . ?
C208 C206 H20B 110.4 . . ?
C207 C206 C190 116.0(4) . . ?
C207 C206 H20C 108.3 . . ?
C207 C206 H20D 108.3 . . ?
C192 C209 H209 106.7 . . ?
C192 C209 C216 110.73(15) . . ?
C210 C209 C192 112.00(15) . . ?
C210 C209 H209 106.7 . . ?
C210 C209 C216 113.48(16) . . ?
C216 C209 H209 106.7 . . ?
C211 C210 C209 117.7(2) . . ?
C215 C210 C209 123.2(2) . . ?
C215 C210 C211 119.1(2) . . ?
C210 C211 H211 120.1 . . ?
C212 C211 C210 119.7(4) . . ?
C212 C211 H211 120.1 . . ?
C211 C212 H212 119.6 . . ?
C213 C212 C211 120.8(4) . . ?
C213 C212 H212 119.6 . . ?
C212 C213 H213 119.9 . . ?
C214 C213 C212 120.2(3) . . ?
C214 C213 H213 119.9 . . ?
C213 C214 H214 119.9 . . ?
C213 C214 C215 120.2(4) . . ?
C215 C214 H214 119.9 . . ?
C210 C215 C214 120.0(4) . . ?
C210 C215 H215 120.0 . . ?
C214 C215 H215 120.0 . . ?
C217 C216 C209 119.50(18) . . ?
C221 C216 C209 122.14(18) . . ?
C221 C216 C217 118.4(2) . . ?
C216 C217 H217 119.9 . . ?
C218 C217 C216 120.1(2) . . ?
C218 C217 H217 119.9 . . ?
C217 C218 H218 119.2 . . ?
C219 C218 C217 121.6(2) . . ?
C219 C218 H218 119.2 . . ?
C218 C219 H219 120.6 . . ?
C218 C219 C220 118.8(2) . . ?
C220 C219 H219 120.6 . . ?
C219 C220 H220 119.9 . . ?
C219 C220 C221 120.2(3) . . ?
C221 C220 H220 119.9 . . ?
C216 C221 C220 120.9(2) . . ?
C216 C221 H221 119.5 . . ?
C220 C221 H221 119.5 . . ?
N7 C222 Cu4 130.28(12) . . ?
N7 C222 N8 102.98(14) . . ?
N8 C222 Cu4 126.64(12) . . ?
N8 C223 H223 127.0 . . ?
C224 C223 N8 106.04(15) . . ?
C224 C223 H223 127.0 . . ?
N7 C224 H224 126.6 . . ?
C223 C224 N7 106.71(15) . . ?
C223 C224 H224 126.6 . . ?
C226 C225 N8 119.10(15) . . ?
C230 C225 N8 118.48(15) . . ?
C230 C225 C226 122.37(16) . . ?
C225 C226 C231 119.90(16) . . ?
C227 C226 C225 117.58(16) . . ?
C227 C226 C231 122.33(16) . . ?
C226 C227 H227 119.2 . . ?
C228 C227 C226 121.70(17) . . ?
C228 C227 H227 119.2 . . ?
C227 C228 C229 119.15(18) . . ?
C227 C228 C244 120.75(18) . . ?
C229 C228 C244 119.99(18) . . ?
C228 C229 H229 119.3 . . ?
C228 C229 C230 121.39(18) . . ?
C230 C229 H229 119.3 . . ?
C225 C230 C246 120.98(16) . . ?
C229 C230 C225 117.70(16) . . ?
C229 C230 C246 121.15(16) . . ?
C226 C231 H231 106.8 . . ?
C226 C231 C232 111.35(15) . . ?
C226 C231 C238 113.59(15) . . ?
C232 C231 H231 106.8 . . ?
C238 C231 H231 106.8 . . ?
C238 C231 C232 111.00(15) . . ?
C233 C232 C231 123.0(2) . . ?
C233 C232 C237 118.3(2) . . ?
C237 C232 C231 118.73(19) . . ?
C232 C233 H233 119.8 . . ?
C232 C233 C234 120.4(3) . . ?
C234 C233 H233 119.8 . . ?
C233 C234 H234 119.6 . . ?
C235 C234 C233 120.8(3) . . ?
C235 C234 H234 119.6 . . ?
C234 C235 H235 120.4 . . ?
C234 C235 C236 119.3(3) . . ?
C236 C235 H235 120.4 . . ?
C235 C236 H236 120.0 . . ?
C237 C236 C235 120.1(3) . . ?
C237 C236 H236 120.0 . . ?
C232 C237 H237 119.4 . . ?
C236 C237 C232 121.2(3) . . ?
C236 C237 H237 119.4 . . ?
C239 C238 C231 122.26(17) . . ?
C239 C238 C243 118.37(18) . . ?
C243 C238 C231 119.37(17) . . ?
C238 C239 H239 119.5 . . ?
C240 C239 C238 120.93(19) . . ?
C240 C239 H239 119.5 . . ?
C239 C240 H240 120.0 . . ?
C241 C240 C239 120.0(2) . . ?
C241 C240 H240 120.0 . . ?
C240 C241 H241 120.0 . . ?
C240 C241 C242 120.0(2) . . ?
C242 C241 H241 120.0 . . ?
C241 C242 H242 120.1 . . ?
C241 C242 C243 119.9(2) . . ?
C243 C242 H242 120.1 . . ?
C238 C243 H243 119.6 . . ?
C242 C243 C238 120.82(19) . . ?
C242 C243 H243 119.6 . . ?
C228 C244 H24D 109.5 . . ?
C228 C244 H24E 109.5 . . ?
C228 C244 C245 110.9(2) . . ?
H24D C244 H24E 108.0 . . ?
C245 C244 H24D 109.5 . . ?
C245 C244 H24E 109.5 . . ?
C244 C245 H24F 109.5 . . ?
C244 C245 H24G 109.5 . . ?
C244 C245 H24H 109.5 . . ?
H24F C245 H24G 109.5 . . ?
H24F C245 H24H 109.5 . . ?
H24G C245 H24H 109.5 . . ?
C230 C246 H246 106.6 . . ?
C230 C246 C247 112.53(15) . . ?
C230 C246 C253 110.29(15) . . ?
C247 C246 H246 106.6 . . ?
C247 C246 C253 113.72(15) . . ?
C253 C246 H246 106.6 . . ?
C248 C247 C246 117.20(18) . . ?
C252 C247 C246 123.88(18) . . ?
C252 C247 C248 118.90(19) . . ?
C247 C248 H248 119.6 . . ?
C249 C248 C247 120.7(2) . . ?
C249 C248 H248 119.6 . . ?
C248 C249 H249 120.2 . . ?
C250 C249 C248 119.7(2) . . ?
C250 C249 H249 120.2 . . ?
C249 C250 H250 119.8 . . ?
C249 C250 C251 120.4(2) . . ?
C251 C250 H250 119.8 . . ?
C250 C251 H251 120.1 . . ?
C250 C251 C252 119.9(2) . . ?
C252 C251 H251 120.1 . . ?
C247 C252 C251 120.4(2) . . ?
C247 C252 H252 119.8 . . ?
C251 C252 H252 119.8 . . ?
C254 C253 C246 122.76(18) . . ?
C254 C253 C258 118.07(19) . . ?
C258 C253 C246 119.18(18) . . ?
C253 C254 H254 119.4 . . ?
C253 C254 C255 121.1(2) . . ?
C255 C254 H254 119.4 . . ?
C254 C255 H255 120.1 . . ?
C256 C255 C254 119.9(2) . . ?
C256 C255 H255 120.1 . . ?
C255 C256 H256 120.1 . . ?
C255 C256 C257 119.9(2) . . ?
C257 C256 H256 120.1 . . ?
C256 C257 H257 119.8 . . ?
C256 C257 C258 120.5(2) . . ?
C258 C257 H257 119.8 . . ?
C253 C258 H258 119.7 . . ?
C257 C258 C253 120.5(2) . . ?
C257 C258 H258 119.7 . . ?
C260 C259 N7 119.26(15) . . ?
C264 C259 N7 118.63(16) . . ?
C264 C259 C260 122.10(16) . . ?
C259 C260 C265 119.46(15) . . ?
C261 C260 C259 117.56(16) . . ?
C261 C260 C265 122.94(16) . . ?
C260 C261 H261 119.0 . . ?
C260 C261 C262 121.97(17) . . ?
C262 C261 H261 119.0 . . ?
C261 C262 C278 120.57(17) . . ?
C263 C262 C261 118.62(17) . . ?
C263 C262 C278 120.81(17) . . ?
C262 C263 H263 119.2 . . ?
C262 C263 C264 121.67(17) . . ?
C264 C263 H263 119.2 . . ?
C259 C264 C263 118.08(17) . . ?
C259 C264 C280 119.99(16) . . ?
C263 C264 C280 121.91(16) . . ?
C260 C265 H265 106.6 . . ?
C260 C265 C272 112.46(15) . . ?
C266 C265 C260 114.95(15) . . ?
C266 C265 H265 106.6 . . ?
C266 C265 C272 109.20(14) . . ?
C272 C265 H265 106.6 . . ?
C267 C266 C265 119.38(16) . . ?
C267 C266 C271 118.82(17) . . ?
C271 C266 C265 121.70(16) . . ?
C266 C267 H267 119.8 . . ?
C268 C267 C266 120.36(18) . . ?
C268 C267 H267 119.8 . . ?
C267 C268 H268 119.8 . . ?
C269 C268 C267 120.39(19) . . ?
C269 C268 H268 119.8 . . ?
C268 C269 H269 119.9 . . ?
C268 C269 C270 120.11(19) . . ?
C270 C269 H269 119.9 . . ?
C269 C270 H270 120.2 . . ?
C269 C270 C271 119.69(18) . . ?
C271 C270 H270 120.2 . . ?
C266 C271 H271 119.7 . . ?
C270 C271 C266 120.61(18) . . ?
C270 C271 H271 119.7 . . ?
C273 C272 C265 122.94(17) . . ?
C273 C272 C277 118.67(18) . . ?
C277 C272 C265 118.28(18) . . ?
C272 C273 H273 119.9 . . ?
C272 C273 C274 120.3(2) . . ?
C274 C273 H273 119.9 . . ?
C273 C274 H274 120.0 . . ?
C275 C274 C273 120.1(2) . . ?
C275 C274 H274 120.0 . . ?
C274 C275 H275 119.9 . . ?
C276 C275 C274 120.2(2) . . ?
C276 C275 H275 119.9 . . ?
C275 C276 H276 120.1 . . ?
C275 C276 C277 119.8(2) . . ?
C277 C276 H276 120.1 . . ?
C272 C277 H277 119.5 . . ?
C276 C277 C272 120.9(2) . . ?
C276 C277 H277 119.5 . . ?
C262 C278 H27A 108.9 . . ?
C262 C278 H27B 108.9 . . ?
H27A C278 H27B 107.8 . . ?
C279 C278 C262 113.16(17) . . ?
C279 C278 H27A 108.9 . . ?
C279 C278 H27B 108.9 . . ?
C278 C279 H27C 109.5 . . ?
C278 C279 H27D 109.5 . . ?
C278 C279 H27E 109.5 . . ?
H27C C279 H27D 109.5 . . ?
H27C C279 H27E 109.5 . . ?
H27D C279 H27E 109.5 . . ?
C264 C280 H280 105.7 . . ?
C264 C280 C281 112.02(16) . . ?
C264 C280 C287 113.82(15) . . ?
C281 C280 H280 105.7 . . ?
C281 C280 C287 112.95(16) . . ?
C287 C280 H280 105.7 . . ?
C282 C281 C280 124.3(2) . . ?
C282 C281 C286 117.3(2) . . ?
C286 C281 C280 118.32(19) . . ?
C281 C282 H282 119.7 . . ?
C281 C282 C283 120.6(2) . . ?
C283 C282 H282 119.7 . . ?
C282 C283 H283 119.6 . . ?
C284 C283 C282 120.9(3) . . ?
C284 C283 H283 119.6 . . ?
C283 C284 H284 120.2 . . ?
C283 C284 C285 119.5(2) . . ?
C285 C284 H284 120.2 . . ?
C284 C285 H285 120.0 . . ?
C284 C285 C286 119.9(3) . . ?
C286 C285 H285 120.0 . . ?
C281 C286 H286 119.1 . . ?
C285 C286 C281 121.8(3) . . ?
C285 C286 H286 119.1 . . ?
C288 C287 C280 122.71(19) . . ?
C292 C287 C280 118.9(2) . . ?
C292 C287 C288 118.4(2) . . ?
C287 C288 H288 119.8 . . ?
C287 C288 C289 120.3(3) . . ?
C289 C288 H288 119.8 . . ?
C288 C289 H289 119.8 . . ?
C290 C289 C288 120.4(3) . . ?
C290 C289 H289 119.8 . . ?
C289 C290 H290 119.7 . . ?
C289 C290 C291 120.6(2) . . ?
C291 C290 H290 119.7 . . ?
C290 C291 H291 120.2 . . ?
C290 C291 C292 119.6(3) . . ?
C292 C291 H291 120.2 . . ?
C287 C292 C291 120.7(3) . . ?
C287 C292 H292 119.6 . . ?
C291 C292 H292 119.6 . . ?
C206 C208 H20E 109.5 . . ?
C206 C208 H20F 109.5 . . ?
C206 C208 H20G 109.5 . . ?
H20E C208 H20F 109.5 . . ?
H20E C208 H20G 109.5 . . ?
H20F C208 H20G 109.5 . . ?
C206 C207 H20H 109.5 . . ?
C206 C207 H20I 109.5 . . ?
C206 C207 H20J 109.5 . . ?
H20H C207 H20I 109.5 . . ?
H20H C207 H20J 109.5 . . ?
H20I C207 H20J 109.5 . . ?
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
Cu1 H 1.62(2) . ?
Cu1 HA 1.68(2) . ?
Cu1 C1 1.9074(15) . ?
Cu2 H 1.68(2) . ?
Cu2 HA 1.69(2) . ?
Cu2 C73 1.9086(17) . ?
N1 C1 1.363(2) . ?
N1 C3 1.392(2) . ?
N1 C38 1.440(2) . ?
N2 C1 1.372(2) . ?
N2 C2 1.387(2) . ?
N2 C4 1.438(2) . ?
N3 C73 1.359(2) . ?
N3 C75 1.390(2) . ?
N3 C110 1.444(2) . ?
N4 C73 1.371(2) . ?
N4 C74 1.391(2) . ?
N4 C76 1.437(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.346(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(2) . ?
C4 C9 1.399(2) . ?
C5 C6 1.391(2) . ?
C5 C10 1.524(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(2) . ?
C7 C8 1.394(2) . ?
C7 C23 1.514(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(2) . ?
C9 C25 1.524(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.527(2) . ?
C10 C17 1.517(2) . ?
C11 C12 1.383(3) . ?
C11 C16 1.396(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C17 C22 1.403(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.501(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.525(2) . ?
C25 C32 1.524(3) . ?
C26 C27 1.392(3) . ?
C26 C31 1.377(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.367(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.365(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(3) . ?
C32 C37 1.388(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.399(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.364(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.404(2) . ?
C38 C43 1.395(2) . ?
C39 C40 1.389(2) . ?
C39 C44 1.522(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(3) . ?
C41 C42 1.389(3) . ?
C41 C57 1.502(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(2) . ?
C43 C60 1.522(2) . ?
C44 H44 1.0000 . ?
C44 C45 1.522(2) . ?
C44 C51 1.526(3) . ?
C45 C46 1.386(3) . ?
C45 C50 1.395(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.375(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.391(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.397(3) . ?
C51 C56 1.384(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.378(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(3) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 H57C 0.9900 . ?
C57 H57D 0.9900 . ?
C57 C59 1.606(12) . ?
C57 C58 1.448(4) . ?
C60 H60 1.0000 . ?
C60 C61 1.524(3) . ?
C60 C67 1.521(3) . ?
C61 C62 1.382(3) . ?
C61 C66 1.393(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.394(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.371(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.368(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.396(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.387(3) . ?
C67 C72 1.390(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.401(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.378(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.371(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.389(3) . ?
C72 H72 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.350(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.398(2) . ?
C76 C81 1.403(2) . ?
C77 C78 1.390(2) . ?
C77 C82 1.523(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.392(3) . ?
C79 C80 1.386(3) . ?
C79 C95 1.517(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.388(2) . ?
C81 C97 1.523(2) . ?
C82 H82 1.0000 . ?
C82 C83 1.525(3) . ?
C82 C89 1.529(2) . ?
C83 C84 1.388(3) . ?
C83 C88 1.387(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.387(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.372(4) . ?
C86 H86 0.9500 . ?
C86 C87 1.375(4) . ?
C87 H87 0.9500 . ?
C87 C88 1.394(3) . ?
C88 H88 0.9500 . ?
C89 C90 1.386(3) . ?
C89 C94 1.382(3) . ?
C90 H90 0.9500 . ?
C90 C91 1.395(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.374(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.367(4) . ?
C93 H93 0.9500 . ?
C93 C94 1.398(3) . ?
C94 H94 0.9500 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.492(4) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97 1.0000 . ?
C97 C98 1.527(2) . ?
C97 C104 1.524(2) . ?
C98 C99 1.390(2) . ?
C98 C103 1.393(2) . ?
C99 H99 0.9500 . ?
C99 C100 1.393(3) . ?
C100 H100 0.9500 . ?
C100 C101 1.379(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.384(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.392(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.395(2) . ?
C104 C109 1.390(2) . ?
C105 H105 0.9500 . ?
C105 C106 1.384(3) . ?
C106 H106 0.9500 . ?
C106 C107 1.390(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.379(3) . ?
C108 H108 0.9500 . ?
C108 C109 1.396(3) . ?
C109 H109 0.9500 . ?
C110 C111 1.398(2) . ?
C110 C115 1.399(3) . ?
C111 C119 1.518(3) . ?
C111 C112 1.401(3) . ?
C111 C116 1.415(13) . ?
C115 C137 1.523(3) . ?
C115 C114 1.397(3) . ?
C115 C118 1.361(13) . ?
C119 H119 1.0000 . ?
C119 C120 1.520(3) . ?
C119 C126 1.524(3) . ?
C120 C121 1.394(3) . ?
C120 C125 1.391(3) . ?
C121 H121 0.9500 . ?
C121 C122 1.385(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.372(4) . ?
C123 H123 0.9500 . ?
C123 C124 1.379(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.391(3) . ?
C125 H125 0.9500 . ?
C126 C127 1.394(3) . ?
C126 C131 1.386(3) . ?
C127 H127 0.9500 . ?
C127 C128 1.390(3) . ?
C128 H128 0.9500 . ?
C128 C129 1.361(4) . ?
C129 H129 0.9500 . ?
C129 C130 1.372(4) . ?
C130 H130 0.9500 . ?
C130 C131 1.393(4) . ?
C131 H131 0.9500 . ?
C137 H137 1.0000 . ?
C137 C138 1.526(3) . ?
C137 C144 1.527(3) . ?
C138 C139 1.394(3) . ?
C138 C143 1.390(3) . ?
C139 H139 0.9500 . ?
C139 C140 1.384(3) . ?
C140 H140 0.9500 . ?
C140 C141 1.380(4) . ?
C141 H141 0.9500 . ?
C141 C142 1.391(4) . ?
C142 H142 0.9500 . ?
C142 C143 1.388(3) . ?
C143 H143 0.9500 . ?
C144 C145 1.393(3) . ?
C144 C149 1.386(3) . ?
C145 H145 0.9500 . ?
C145 C146 1.389(3) . ?
C146 H146 0.9500 . ?
C146 C147 1.377(4) . ?
C147 H147 0.9500 . ?
C147 C148 1.379(4) . ?
C148 H148 0.9500 . ?
C148 C149 1.392(3) . ?
C149 H149 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C112 H112 0.9500 . ?
C112 C113 1.381(3) . ?
C113 C114 1.393(3) . ?
C113 C133 1.515(3) . ?
C114 H114 0.9500 . ?
C133 H13A 0.9900 . ?
C133 H13B 0.9900 . ?
C133 C134 1.501(4) . ?
C134 H13C 0.9800 . ?
C134 H13D 0.9800 . ?
C134 H13E 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C116 H116 0.9500 . ?
C116 C117 1.377(14) . ?
C117 C118 1.388(15) . ?
C117 C135 1.489(15) . ?
C118 H118 0.9500 . ?
C135 H13F 0.9900 . ?
C135 H13G 0.9900 . ?
C135 C136 1.37(4) . ?
C136 H13H 0.9800 . ?
C136 H13I 0.9800 . ?
C136 H13J 0.9800 . ?
Cu3 HB 1.63(3) . ?
Cu3 HC 1.69(3) . ?
Cu3 C150 1.8987(16) . ?
Cu4 HB 1.60(3) . ?
Cu4 HC 1.64(3) . ?
Cu4 C222 1.8962(17) . ?
N5 C150 1.362(2) . ?
N5 C151 1.392(2) . ?
N5 C153 1.438(2) . ?
N6 C150 1.362(2) . ?
N6 C152 1.387(2) . ?
N6 C187 1.439(2) . ?
N7 C222 1.359(2) . ?
N7 C224 1.392(2) . ?
N7 C259 1.439(2) . ?
N8 C222 1.365(2) . ?
N8 C223 1.390(2) . ?
N8 C225 1.441(2) . ?
C151 H151 0.9500 . ?
C151 C152 1.344(2) . ?
C152 H152 0.9500 . ?
C153 C154 1.395(2) . ?
C153 C158 1.405(2) . ?
C154 C155 1.397(2) . ?
C154 C159 1.529(2) . ?
C155 H155 0.9500 . ?
C155 C156 1.392(2) . ?
C156 C157 1.395(2) . ?
C156 C172 1.512(2) . ?
C157 H157 0.9500 . ?
C157 C158 1.391(2) . ?
C158 C174 1.521(2) . ?
C159 H159 1.0000 . ?
C159 C160 1.526(2) . ?
C159 C166 1.523(3) . ?
C160 C161 1.387(3) . ?
C160 C165 1.367(3) . ?
C161 H161 0.9500 . ?
C161 C162 1.381(3) . ?
C162 H162 0.9500 . ?
C162 C163 1.366(4) . ?
C163 H163 0.9500 . ?
C163 C164 1.366(4) . ?
C164 H164 0.9500 . ?
C164 C165 1.400(3) . ?
C165 H165 0.9500 . ?
C166 C167 1.387(3) . ?
C166 C171 1.393(3) . ?
C167 H167 0.9500 . ?
C167 C168 1.393(3) . ?
C168 H168 0.9500 . ?
C168 C169 1.373(4) . ?
C169 H169 0.9500 . ?
C169 C170 1.381(4) . ?
C170 H170 0.9500 . ?
C170 C171 1.398(3) . ?
C171 H171 0.9500 . ?
C172 H17A 0.9900 . ?
C172 H17B 0.9900 . ?
C172 C173 1.498(3) . ?
C173 H17C 0.9800 . ?
C173 H17D 0.9800 . ?
C173 H17E 0.9800 . ?
C174 H174 1.0000 . ?
C174 C175 1.524(2) . ?
C174 C181 1.528(2) . ?
C175 C176 1.390(3) . ?
C175 C180 1.386(3) . ?
C176 H176 0.9500 . ?
C176 C177 1.392(3) . ?
C177 H177 0.9500 . ?
C177 C178 1.378(4) . ?
C178 H178 0.9500 . ?
C178 C179 1.374(3) . ?
C179 H179 0.9500 . ?
C179 C180 1.383(3) . ?
C180 H180 0.9500 . ?
C181 C182 1.399(2) . ?
C181 C186 1.391(2) . ?
C182 H182 0.9500 . ?
C182 C183 1.391(3) . ?
C183 H183 0.9500 . ?
C183 C184 1.384(3) . ?
C184 H184 0.9500 . ?
C184 C185 1.378(3) . ?
C185 H185 0.9500 . ?
C185 C186 1.394(3) . ?
C186 H186 0.9500 . ?
C187 C188 1.397(2) . ?
C187 C192 1.393(2) . ?
C188 C189 1.398(3) . ?
C188 C193 1.522(3) . ?
C189 H189 0.9500 . ?
C189 C190 1.393(3) . ?
C190 C191 1.392(3) . ?
C190 C206 1.512(3) . ?
C191 H191 0.9500 . ?
C191 C192 1.391(2) . ?
C192 C209 1.524(2) . ?
C193 H193 1.0000 . ?
C193 C194 1.530(3) . ?
C193 C200 1.522(3) . ?
C194 C195 1.386(3) . ?
C194 C199 1.388(3) . ?
C195 H195 0.9500 . ?
C195 C196 1.392(3) . ?
C196 H196 0.9500 . ?
C196 C197 1.377(5) . ?
C197 H197 0.9500 . ?
C197 C198 1.385(5) . ?
C198 H198 0.9500 . ?
C198 C199 1.392(4) . ?
C199 H199 0.9500 . ?
C200 C201 1.396(3) . ?
C200 C205 1.387(3) . ?
C201 H201 0.9500 . ?
C201 C202 1.396(3) . ?
C202 H202 0.9500 . ?
C202 C203 1.383(4) . ?
C203 H203 0.9500 . ?
C203 C204 1.394(4) . ?
C204 H204 0.9500 . ?
C204 C205 1.391(3) . ?
C205 H205 0.9500 . ?
C206 H20A 0.9900 . ?
C206 H20B 0.9900 . ?
C206 H20C 0.9900 . ?
C206 H20D 0.9900 . ?
C206 C208 1.560(10) . ?
C206 C207 1.508(6) . ?
C209 H209 1.0000 . ?
C209 C210 1.520(3) . ?
C209 C216 1.526(3) . ?
C210 C211 1.393(4) . ?
C210 C215 1.379(4) . ?
C211 H211 0.9500 . ?
C211 C212 1.383(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.369(7) . ?
C213 H213 0.9500 . ?
C213 C214 1.356(7) . ?
C214 H214 0.9500 . ?
C214 C215 1.403(4) . ?
C215 H215 0.9500 . ?
C216 C217 1.392(3) . ?
C216 C221 1.385(3) . ?
C217 H217 0.9500 . ?
C217 C218 1.382(3) . ?
C218 H218 0.9500 . ?
C218 C219 1.374(4) . ?
C219 H219 0.9500 . ?
C219 C220 1.379(4) . ?
C220 H220 0.9500 . ?
C220 C221 1.395(3) . ?
C221 H221 0.9500 . ?
C223 H223 0.9500 . ?
C223 C224 1.348(3) . ?
C224 H224 0.9500 . ?
C225 C226 1.400(2) . ?
C225 C230 1.392(2) . ?
C226 C227 1.386(3) . ?
C226 C231 1.519(3) . ?
C227 H227 0.9500 . ?
C227 C228 1.384(3) . ?
C228 C229 1.389(3) . ?
C228 C244 1.511(3) . ?
C229 H229 0.9500 . ?
C229 C230 1.390(3) . ?
C230 C246 1.517(2) . ?
C231 H231 1.0000 . ?
C231 C232 1.526(3) . ?
C231 C238 1.520(2) . ?
C232 C233 1.384(3) . ?
C232 C237 1.389(3) . ?
C233 H233 0.9500 . ?
C233 C234 1.402(4) . ?
C234 H234 0.9500 . ?
C234 C235 1.362(5) . ?
C235 H235 0.9500 . ?
C235 C236 1.394(5) . ?
C236 H236 0.9500 . ?
C236 C237 1.381(4) . ?
C237 H237 0.9500 . ?
C238 C239 1.391(3) . ?
C238 C243 1.393(3) . ?
C239 H239 0.9500 . ?
C239 C240 1.390(3) . ?
C240 H240 0.9500 . ?
C240 C241 1.380(3) . ?
C241 H241 0.9500 . ?
C241 C242 1.383(3) . ?
C242 H242 0.9500 . ?
C242 C243 1.392(3) . ?
C243 H243 0.9500 . ?
C244 H24D 0.9900 . ?
C244 H24E 0.9900 . ?
C244 C245 1.532(5) . ?
C245 H24F 0.9800 . ?
C245 H24G 0.9800 . ?
C245 H24H 0.9800 . ?
C246 H246 1.0000 . ?
C246 C247 1.523(3) . ?
C246 C253 1.527(3) . ?
C247 C248 1.394(3) . ?
C247 C252 1.386(3) . ?
C248 H248 0.9500 . ?
C248 C249 1.388(3) . ?
C249 H249 0.9500 . ?
C249 C250 1.379(4) . ?
C250 H250 0.9500 . ?
C250 C251 1.381(4) . ?
C251 H251 0.9500 . ?
C251 C252 1.393(3) . ?
C252 H252 0.9500 . ?
C253 C254 1.389(3) . ?
C253 C258 1.397(3) . ?
C254 H254 0.9500 . ?
C254 C255 1.393(3) . ?
C255 H255 0.9500 . ?
C255 C256 1.372(4) . ?
C256 H256 0.9500 . ?
C256 C257 1.382(4) . ?
C257 H257 0.9500 . ?
C257 C258 1.383(3) . ?
C258 H258 0.9500 . ?
C259 C260 1.402(2) . ?
C259 C264 1.394(2) . ?
C260 C261 1.388(2) . ?
C260 C265 1.523(2) . ?
C261 H261 0.9500 . ?
C261 C262 1.400(3) . ?
C262 C263 1.381(3) . ?
C262 C278 1.513(3) . ?
C263 H263 0.9500 . ?
C263 C264 1.396(3) . ?
C264 C280 1.517(3) . ?
C265 H265 1.0000 . ?
C265 C266 1.518(3) . ?
C265 C272 1.527(3) . ?
C266 C267 1.393(3) . ?
C266 C271 1.397(2) . ?
C267 H267 0.9500 . ?
C267 C268 1.386(3) . ?
C268 H268 0.9500 . ?
C268 C269 1.381(3) . ?
C269 H269 0.9500 . ?
C269 C270 1.385(3) . ?
C270 H270 0.9500 . ?
C270 C271 1.391(3) . ?
C271 H271 0.9500 . ?
C272 C273 1.390(3) . ?
C272 C277 1.394(3) . ?
C273 H273 0.9500 . ?
C273 C274 1.395(3) . ?
C274 H274 0.9500 . ?
C274 C275 1.382(3) . ?
C275 H275 0.9500 . ?
C275 C276 1.376(4) . ?
C276 H276 0.9500 . ?
C276 C277 1.387(3) . ?
C277 H277 0.9500 . ?
C278 H27A 0.9900 . ?
C278 H27B 0.9900 . ?
C278 C279 1.503(3) . ?
C279 H27C 0.9800 . ?
C279 H27D 0.9800 . ?
C279 H27E 0.9800 . ?
C280 H280 1.0000 . ?
C280 C281 1.523(3) . ?
C280 C287 1.523(3) . ?
C281 C282 1.366(3) . ?
C281 C286 1.386(3) . ?
C282 H282 0.9500 . ?
C282 C283 1.402(4) . ?
C283 H283 0.9500 . ?
C283 C284 1.353(4) . ?
C284 H284 0.9500 . ?
C284 C285 1.358(4) . ?
C285 H285 0.9500 . ?
C285 C286 1.382(3) . ?
C286 H286 0.9500 . ?
C287 C288 1.388(3) . ?
C287 C292 1.387(3) . ?
C288 H288 0.9500 . ?
C288 C289 1.392(3) . ?
C289 H289 0.9500 . ?
C289 C290 1.362(5) . ?
C290 H290 0.9500 . ?
C290 C291 1.367(5) . ?
C291 H291 0.9500 . ?
C291 C292 1.399(4) . ?
C292 H292 0.9500 . ?
C208 H20E 0.9800 . ?
C208 H20F 0.9800 . ?
C208 H20G 0.9800 . ?
C207 H20H 0.9800 . ?
C207 H20I 0.9800 . ?
C207 H20J 0.9800 . ?
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
N1 C38 C39 C40 174.23(16) . . . . ?
N1 C38 C39 C44 -11.4(2) . . . . ?
N1 C38 C43 C42 -174.14(16) . . . . ?
N1 C38 C43 C60 9.8(2) . . . . ?
N2 C2 C3 N1 -0.31(19) . . . . ?
N2 C4 C5 C6 172.37(15) . . . . ?
N2 C4 C5 C10 -7.4(2) . . . . ?
N2 C4 C9 C8 -172.74(15) . . . . ?
N2 C4 C9 C25 7.8(2) . . . . ?
N3 C110 C111 C119 6.0(3) . . . . ?
N3 C110 C111 C112 -179.16(17) . . . . ?
N3 C110 C111 C116 -154.2(8) . . . . ?
N3 C110 C115 C137 -7.5(3) . . . . ?
N3 C110 C115 C114 179.56(18) . . . . ?
N3 C110 C115 C118 152.4(10) . . . . ?
N4 C74 C75 N3 -0.03(19) . . . . ?
N4 C76 C77 C78 -173.15(15) . . . . ?
N4 C76 C77 C82 6.5(2) . . . . ?
N4 C76 C81 C80 173.45(15) . . . . ?
N4 C76 C81 C97 -6.1(2) . . . . ?
C1 N1 C3 C2 0.2(2) . . . . ?
C1 N1 C38 C39 -76.5(2) . . . . ?
C1 N1 C38 C43 102.69(19) . . . . ?
C1 N2 C2 C3 0.3(2) . . . . ?
C1 N2 C4 C5 -78.6(2) . . . . ?
C1 N2 C4 C9 97.23(19) . . . . ?
C2 N2 C1 Cu1 178.17(12) . . . . ?
C2 N2 C1 N1 -0.15(18) . . . . ?
C2 N2 C4 C5 111.36(19) . . . . ?
C2 N2 C4 C9 -72.8(2) . . . . ?
C3 N1 C1 Cu1 -178.36(12) . . . . ?
C3 N1 C1 N2 -0.06(18) . . . . ?
C3 N1 C38 C39 109.93(19) . . . . ?
C3 N1 C38 C43 -70.8(2) . . . . ?
C4 N2 C1 Cu1 6.9(2) . . . . ?
C4 N2 C1 N1 -171.47(14) . . . . ?
C4 N2 C2 C3 171.14(15) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C4 C5 C10 C11 -64.2(2) . . . . ?
C4 C5 C10 C17 169.98(15) . . . . ?
C4 C9 C25 C26 -130.80(18) . . . . ?
C4 C9 C25 C32 99.14(19) . . . . ?
C5 C4 C9 C8 3.0(2) . . . . ?
C5 C4 C9 C25 -176.41(15) . . . . ?
C5 C6 C7 C8 2.5(3) . . . . ?
C5 C6 C7 C23 -175.17(17) . . . . ?
C5 C10 C11 C12 -21.9(2) . . . . ?
C5 C10 C11 C16 162.04(16) . . . . ?
C5 C10 C17 C18 -102.22(19) . . . . ?
C5 C10 C17 C22 80.2(2) . . . . ?
C6 C5 C10 C11 116.01(18) . . . . ?
C6 C5 C10 C17 -9.8(2) . . . . ?
C6 C7 C8 C9 -2.8(3) . . . . ?
C6 C7 C23 C24 -131.4(2) . . . . ?
C7 C8 C9 C4 0.1(3) . . . . ?
C7 C8 C9 C25 179.58(17) . . . . ?
C8 C7 C23 C24 51.0(3) . . . . ?
C8 C9 C25 C26 49.8(2) . . . . ?
C8 C9 C25 C32 -80.3(2) . . . . ?
C9 C4 C5 C6 -3.3(2) . . . . ?
C9 C4 C5 C10 176.84(15) . . . . ?
C9 C25 C26 C27 71.2(2) . . . . ?
C9 C25 C26 C31 -111.7(2) . . . . ?
C9 C25 C32 C33 43.9(3) . . . . ?
C9 C25 C32 C37 -138.79(19) . . . . ?
C10 C5 C6 C7 -179.67(17) . . . . ?
C10 C11 C12 C13 -177.32(19) . . . . ?
C10 C11 C16 C15 176.93(18) . . . . ?
C10 C17 C18 C19 -176.73(17) . . . . ?
C10 C17 C22 C21 178.18(18) . . . . ?
C11 C10 C17 C18 130.15(17) . . . . ?
C11 C10 C17 C22 -47.4(2) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C12 C11 C16 C15 0.6(3) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C13 C14 C15 C16 -1.4(3) . . . . ?
C14 C15 C16 C11 0.7(3) . . . . ?
C16 C11 C12 C13 -1.3(3) . . . . ?
C17 C10 C11 C12 106.2(2) . . . . ?
C17 C10 C11 C16 -69.9(2) . . . . ?
C17 C18 C19 C20 -1.9(3) . . . . ?
C18 C17 C22 C21 0.6(3) . . . . ?
C18 C19 C20 C21 1.5(3) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C21 C22 C17 -1.1(3) . . . . ?
C22 C17 C18 C19 0.9(3) . . . . ?
C23 C7 C8 C9 174.79(18) . . . . ?
C25 C26 C27 C28 174.75(19) . . . . ?
C25 C26 C31 C30 -176.9(3) . . . . ?
C25 C32 C33 C34 175.7(2) . . . . ?
C25 C32 C37 C36 -176.2(2) . . . . ?
C26 C25 C32 C33 -85.8(2) . . . . ?
C26 C25 C32 C37 91.5(2) . . . . ?
C26 C27 C28 C29 1.8(4) . . . . ?
C27 C26 C31 C30 0.1(4) . . . . ?
C27 C28 C29 C30 1.2(4) . . . . ?
C28 C29 C30 C31 -3.5(5) . . . . ?
C29 C30 C31 C26 2.9(5) . . . . ?
C31 C26 C27 C28 -2.5(3) . . . . ?
C32 C25 C26 C27 -158.85(18) . . . . ?
C32 C25 C26 C31 18.2(3) . . . . ?
C32 C33 C34 C35 1.2(4) . . . . ?
C33 C32 C37 C36 1.2(4) . . . . ?
C33 C34 C35 C36 -0.4(4) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C35 C36 C37 C32 -0.5(4) . . . . ?
C37 C32 C33 C34 -1.6(3) . . . . ?
C38 N1 C1 Cu1 7.3(2) . . . . ?
C38 N1 C1 N2 -174.42(14) . . . . ?
C38 N1 C3 C2 174.29(15) . . . . ?
C38 C39 C40 C41 0.7(3) . . . . ?
C38 C39 C44 C45 166.33(16) . . . . ?
C38 C39 C44 C51 -67.4(2) . . . . ?
C38 C43 C60 C61 91.1(2) . . . . ?
C38 C43 C60 C67 -141.43(17) . . . . ?
C39 C38 C43 C42 5.1(3) . . . . ?
C39 C38 C43 C60 -171.00(16) . . . . ?
C39 C40 C41 C42 3.2(3) . . . . ?
C39 C40 C41 C57 -177.2(2) . . . . ?
C39 C44 C45 C46 -87.6(2) . . . . ?
C39 C44 C45 C50 93.4(2) . . . . ?
C39 C44 C51 C52 159.64(18) . . . . ?
C39 C44 C51 C56 -21.6(3) . . . . ?
C40 C39 C44 C45 -19.6(2) . . . . ?
C40 C39 C44 C51 106.7(2) . . . . ?
C40 C41 C42 C43 -3.1(3) . . . . ?
C40 C41 C57 C59 -105.7(6) . . . . ?
C40 C41 C57 C58 -152.2(3) . . . . ?
C41 C42 C43 C38 -0.9(3) . . . . ?
C41 C42 C43 C60 175.15(18) . . . . ?
C42 C41 C57 C59 74.0(7) . . . . ?
C42 C41 C57 C58 27.4(4) . . . . ?
C42 C43 C60 C61 -84.9(2) . . . . ?
C42 C43 C60 C67 42.6(2) . . . . ?
C43 C38 C39 C40 -5.0(3) . . . . ?
C43 C38 C39 C44 169.41(16) . . . . ?
C43 C60 C61 C62 30.9(2) . . . . ?
C43 C60 C61 C66 -151.52(17) . . . . ?
C43 C60 C67 C68 -98.5(2) . . . . ?
C43 C60 C67 C72 81.0(2) . . . . ?
C44 C39 C40 C41 -173.49(18) . . . . ?
C44 C45 C46 C47 -178.72(19) . . . . ?
C44 C45 C50 C49 179.4(2) . . . . ?
C44 C51 C52 C53 179.6(2) . . . . ?
C44 C51 C56 C55 -179.6(2) . . . . ?
C45 C44 C51 C52 -72.9(2) . . . . ?
C45 C44 C51 C56 105.9(2) . . . . ?
C45 C46 C47 C48 -0.6(4) . . . . ?
C46 C45 C50 C49 0.3(3) . . . . ?
C46 C47 C48 C49 0.2(4) . . . . ?
C47 C48 C49 C50 0.5(4) . . . . ?
C48 C49 C50 C45 -0.7(4) . . . . ?
C50 C45 C46 C47 0.4(3) . . . . ?
C51 C44 C45 C46 146.59(18) . . . . ?
C51 C44 C45 C50 -32.5(3) . . . . ?
C51 C52 C53 C54 -0.3(4) . . . . ?
C52 C51 C56 C55 -0.8(3) . . . . ?
C52 C53 C54 C55 -0.2(4) . . . . ?
C53 C54 C55 C56 0.2(4) . . . . ?
C54 C55 C56 C51 0.3(4) . . . . ?
C56 C51 C52 C53 0.8(3) . . . . ?
C57 C41 C42 C43 177.3(2) . . . . ?
C60 C61 C62 C63 177.1(2) . . . . ?
C60 C61 C66 C65 -177.14(18) . . . . ?
C60 C67 C68 C69 179.47(19) . . . . ?
C60 C67 C72 C71 179.6(2) . . . . ?
C61 C60 C67 C68 28.3(2) . . . . ?
C61 C60 C67 C72 -152.15(18) . . . . ?
C61 C62 C63 C64 0.6(4) . . . . ?
C62 C61 C66 C65 0.6(3) . . . . ?
C62 C63 C64 C65 -0.7(4) . . . . ?
C63 C64 C65 C66 0.7(4) . . . . ?
C64 C65 C66 C61 -0.7(3) . . . . ?
C66 C61 C62 C63 -0.5(3) . . . . ?
C67 C60 C61 C62 -96.4(2) . . . . ?
C67 C60 C61 C66 81.2(2) . . . . ?
C67 C68 C69 C70 1.0(4) . . . . ?
C68 C67 C72 C71 -0.8(3) . . . . ?
C68 C69 C70 C71 -0.9(4) . . . . ?
C69 C70 C71 C72 0.0(4) . . . . ?
C70 C71 C72 C67 0.9(4) . . . . ?
C72 C67 C68 C69 -0.1(3) . . . . ?
C73 N3 C75 C74 -0.4(2) . . . . ?
C73 N3 C110 C111 100.6(2) . . . . ?
C73 N3 C110 C115 -80.2(2) . . . . ?
C73 N4 C74 C75 0.5(2) . . . . ?
C73 N4 C76 C77 98.31(19) . . . . ?
C73 N4 C76 C81 -78.4(2) . . . . ?
C74 N4 C73 Cu2 177.33(12) . . . . ?
C74 N4 C73 N3 -0.67(18) . . . . ?
C74 N4 C76 C77 -72.0(2) . . . . ?
C74 N4 C76 C81 111.37(19) . . . . ?
C75 N3 C73 Cu2 -177.27(13) . . . . ?
C75 N3 C73 N4 0.65(19) . . . . ?
C75 N3 C110 C111 -74.3(2) . . . . ?
C75 N3 C110 C115 104.9(2) . . . . ?
C76 N4 C73 Cu2 5.8(2) . . . . ?
C76 N4 C73 N3 -172.16(14) . . . . ?
C76 N4 C74 C75 171.53(15) . . . . ?
C76 C77 C78 C79 -0.7(3) . . . . ?
C76 C77 C82 C83 99.50(19) . . . . ?
C76 C77 C82 C89 -131.28(17) . . . . ?
C76 C81 C97 C98 167.65(15) . . . . ?
C76 C81 C97 C104 -66.9(2) . . . . ?
C77 C76 C81 C80 -3.1(2) . . . . ?
C77 C76 C81 C97 177.38(15) . . . . ?
C77 C78 C79 C80 -2.2(3) . . . . ?
C77 C78 C79 C95 175.14(18) . . . . ?
C77 C82 C83 C84 -137.60(19) . . . . ?
C77 C82 C83 C88 45.2(3) . . . . ?
C77 C82 C89 C90 -108.3(2) . . . . ?
C77 C82 C89 C94 73.6(2) . . . . ?
C78 C77 C82 C83 -80.9(2) . . . . ?
C78 C77 C82 C89 48.4(2) . . . . ?
C78 C79 C80 C81 2.5(3) . . . . ?
C78 C79 C95 C96 52.6(3) . . . . ?
C79 C80 C81 C76 0.0(3) . . . . ?
C79 C80 C81 C97 179.57(17) . . . . ?
C80 C79 C95 C96 -130.1(3) . . . . ?
C80 C81 C97 C98 -11.9(2) . . . . ?
C80 C81 C97 C104 113.61(18) . . . . ?
C81 C76 C77 C78 3.4(3) . . . . ?
C81 C76 C77 C82 -176.95(16) . . . . ?
C81 C97 C98 C99 -99.87(19) . . . . ?
C81 C97 C98 C103 82.8(2) . . . . ?
C81 C97 C104 C105 169.30(15) . . . . ?
C81 C97 C104 C109 -12.9(2) . . . . ?
C82 C77 C78 C79 179.65(17) . . . . ?
C82 C83 C84 C85 -175.5(2) . . . . ?
C82 C83 C88 C87 175.1(2) . . . . ?
C82 C89 C90 C91 -176.5(2) . . . . ?
C82 C89 C94 C93 175.4(2) . . . . ?
C83 C82 C89 C90 21.1(3) . . . . ?
C83 C82 C89 C94 -157.00(18) . . . . ?
C83 C84 C85 C86 -0.9(4) . . . . ?
C84 C83 C88 C87 -2.1(3) . . . . ?
C84 C85 C86 C87 0.3(4) . . . . ?
C85 C86 C87 C88 -0.6(4) . . . . ?
C86 C87 C88 C83 1.6(4) . . . . ?
C88 C83 C84 C85 1.8(3) . . . . ?
C89 C82 C83 C84 93.2(2) . . . . ?
C89 C82 C83 C88 -84.0(2) . . . . ?
C89 C90 C91 C92 1.4(4) . . . . ?
C90 C89 C94 C93 -2.8(3) . . . . ?
C90 C91 C92 C93 -3.3(5) . . . . ?
C91 C92 C93 C94 2.1(4) . . . . ?
C92 C93 C94 C89 1.0(4) . . . . ?
C94 C89 C90 C91 1.6(4) . . . . ?
C95 C79 C80 C81 -174.84(18) . . . . ?
C97 C98 C99 C100 -176.87(17) . . . . ?
C97 C98 C103 C102 177.94(17) . . . . ?
C97 C104 C105 C106 178.44(17) . . . . ?
C97 C104 C109 C108 -178.90(18) . . . . ?
C98 C97 C104 C105 -62.8(2) . . . . ?
C98 C97 C104 C109 114.97(19) . . . . ?
C98 C99 C100 C101 -1.3(3) . . . . ?
C99 C98 C103 C102 0.5(3) . . . . ?
C99 C100 C101 C102 1.0(3) . . . . ?
C100 C101 C102 C103 0.2(3) . . . . ?
C101 C102 C103 C98 -0.9(3) . . . . ?
C103 C98 C99 C100 0.6(3) . . . . ?
C104 C97 C98 C99 132.34(17) . . . . ?
C104 C97 C98 C103 -45.0(2) . . . . ?
C104 C105 C106 C107 1.2(3) . . . . ?
C105 C104 C109 C108 -1.1(3) . . . . ?
C105 C106 C107 C108 -2.2(3) . . . . ?
C106 C107 C108 C109 1.6(3) . . . . ?
C107 C108 C109 C104 0.1(3) . . . . ?
C109 C104 C105 C106 0.5(3) . . . . ?
C110 N3 C73 Cu2 7.2(2) . . . . ?
C110 N3 C73 N4 -174.87(15) . . . . ?
C110 N3 C75 C74 175.00(16) . . . . ?
C110 C111 C119 C120 -144.34(18) . . . . ?
C110 C111 C119 C126 88.6(2) . . . . ?
C110 C111 C112 C113 -0.4(3) . . . . ?
C110 C111 C116 C117 -21(2) . . . . ?
C110 C115 C137 C138 161.42(17) . . . . ?
C110 C115 C137 C144 -71.9(2) . . . . ?
C110 C115 C114 C113 -0.4(3) . . . . ?
C110 C115 C118 C117 18(2) . . . . ?
C111 C110 C115 C137 171.70(17) . . . . ?
C111 C110 C115 C114 -1.2(3) . . . . ?
C111 C110 C115 C118 -28.4(10) . . . . ?
C111 C119 C120 C121 93.3(2) . . . . ?
C111 C119 C120 C125 -87.2(2) . . . . ?
C111 C119 C126 C127 -149.18(18) . . . . ?
C111 C119 C126 C131 31.0(3) . . . . ?
C111 C112 C113 C114 -1.1(4) . . . . ?
C111 C112 C113 C133 178.7(2) . . . . ?
C111 C116 C117 C118 15(3) . . . . ?
C111 C116 C117 C135 -162.1(17) . . . . ?
C115 C110 C111 C119 -173.15(17) . . . . ?
C115 C110 C111 C112 1.6(3) . . . . ?
C115 C110 C111 C116 26.7(9) . . . . ?
C115 C137 C138 C139 95.9(2) . . . . ?
C115 C137 C138 C143 -85.1(2) . . . . ?
C115 C137 C144 C145 161.65(19) . . . . ?
C115 C137 C144 C149 -19.3(3) . . . . ?
C119 C111 C112 C113 174.3(2) . . . . ?
C119 C111 C116 C117 -179.1(15) . . . . ?
C119 C120 C121 C122 179.16(19) . . . . ?
C119 C120 C125 C124 180.0(2) . . . . ?
C119 C126 C127 C128 -180.0(2) . . . . ?
C119 C126 C131 C130 179.0(2) . . . . ?
C120 C119 C126 C127 82.9(2) . . . . ?
C120 C119 C126 C131 -96.9(2) . . . . ?
C120 C121 C122 C123 0.8(3) . . . . ?
C121 C120 C125 C124 -0.5(3) . . . . ?
C121 C122 C123 C124 -0.3(4) . . . . ?
C122 C123 C124 C125 -0.5(4) . . . . ?
C123 C124 C125 C120 1.0(4) . . . . ?
C125 C120 C121 C122 -0.3(3) . . . . ?
C126 C119 C120 C121 -140.00(18) . . . . ?
C126 C119 C120 C125 39.5(3) . . . . ?
C126 C127 C128 C129 0.2(4) . . . . ?
C127 C126 C131 C130 -0.8(4) . . . . ?
C127 C128 C129 C130 0.6(4) . . . . ?
C128 C129 C130 C131 -1.6(5) . . . . ?
C129 C130 C131 C126 1.7(5) . . . . ?
C131 C126 C127 C128 -0.2(3) . . . . ?
C137 C115 C114 C113 -173.1(2) . . . . ?
C137 C115 C118 C117 178.7(13) . . . . ?
C137 C138 C139 C140 179.2(2) . . . . ?
C137 C138 C143 C142 -178.2(2) . . . . ?
C137 C144 C145 C146 180.0(2) . . . . ?
C137 C144 C149 C148 -179.4(2) . . . . ?
C138 C137 C144 C145 -70.3(2) . . . . ?
C138 C137 C144 C149 108.7(2) . . . . ?
C138 C139 C140 C141 -0.9(4) . . . . ?
C139 C138 C143 C142 0.8(3) . . . . ?
C139 C140 C141 C142 0.5(4) . . . . ?
C140 C141 C142 C143 0.5(4) . . . . ?
C141 C142 C143 C138 -1.1(4) . . . . ?
C143 C138 C139 C140 0.2(3) . . . . ?
C144 C137 C138 C139 -30.5(3) . . . . ?
C144 C137 C138 C143 148.47(19) . . . . ?
C144 C145 C146 C147 -0.6(4) . . . . ?
C145 C144 C149 C148 -0.4(4) . . . . ?
C145 C146 C147 C148 -0.1(5) . . . . ?
C146 C147 C148 C149 0.6(5) . . . . ?
C147 C148 C149 C144 -0.4(5) . . . . ?
C149 C144 C145 C146 0.9(4) . . . . ?
C112 C111 C119 C120 41.1(3) . . . . ?
C112 C111 C119 C126 -86.0(2) . . . . ?
C112 C113 C114 C115 1.6(4) . . . . ?
C112 C113 C133 C134 -108.0(3) . . . . ?
C114 C115 C137 C138 -26.0(3) . . . . ?
C114 C115 C137 C144 100.7(2) . . . . ?
C114 C113 C133 C134 71.8(3) . . . . ?
C133 C113 C114 C115 -178.3(2) . . . . ?
C116 C111 C119 C120 11.2(11) . . . . ?
C116 C111 C119 C126 -115.8(11) . . . . ?
C116 C117 C118 C115 -11(3) . . . . ?
C116 C117 C135 C136 43(3) . . . . ?
C118 C115 C137 C138 0.8(10) . . . . ?
C118 C115 C137 C144 127.5(10) . . . . ?
C118 C117 C135 C136 -134(3) . . . . ?
C135 C117 C118 C115 165.6(15) . . . . ?
N5 C151 C152 N6 -0.20(19) . . . . ?
N5 C153 C154 C155 178.00(15) . . . . ?
N5 C153 C154 C159 -5.1(2) . . . . ?
N5 C153 C158 C157 -175.92(15) . . . . ?
N5 C153 C158 C174 7.4(2) . . . . ?
N6 C187 C188 C189 -171.04(16) . . . . ?
N6 C187 C188 C193 12.6(2) . . . . ?
N6 C187 C192 C191 171.29(16) . . . . ?
N6 C187 C192 C209 -12.4(2) . . . . ?
N7 C259 C260 C261 -178.21(16) . . . . ?
N7 C259 C260 C265 3.9(2) . . . . ?
N7 C259 C264 C263 178.55(16) . . . . ?
N7 C259 C264 C280 -3.1(2) . . . . ?
N8 C223 C224 N7 -0.18(19) . . . . ?
N8 C225 C226 C227 -175.07(16) . . . . ?
N8 C225 C226 C231 9.9(2) . . . . ?
N8 C225 C230 C229 173.60(16) . . . . ?
N8 C225 C230 C246 -11.1(3) . . . . ?
C150 N5 C151 C152 0.8(2) . . . . ?
C150 N5 C153 C154 -100.39(19) . . . . ?
C150 N5 C153 C158 77.8(2) . . . . ?
C150 N6 C152 C151 -0.4(2) . . . . ?
C150 N6 C187 C188 81.9(2) . . . . ?
C150 N6 C187 C192 -95.0(2) . . . . ?
C151 N5 C150 Cu3 177.67(12) . . . . ?
C151 N5 C150 N6 -0.98(18) . . . . ?
C151 N5 C153 C154 72.0(2) . . . . ?
C151 N5 C153 C158 -109.83(19) . . . . ?
C152 N6 C150 Cu3 -177.84(12) . . . . ?
C152 N6 C150 N5 0.85(18) . . . . ?
C152 N6 C187 C188 -108.8(2) . . . . ?
C152 N6 C187 C192 74.3(2) . . . . ?
C153 N5 C150 Cu3 -9.0(2) . . . . ?
C153 N5 C150 N6 172.37(14) . . . . ?
C153 N5 C151 C152 -172.27(15) . . . . ?
C153 C154 C155 C156 -2.2(3) . . . . ?
C153 C154 C159 C160 -85.6(2) . . . . ?
C153 C154 C159 C166 145.37(17) . . . . ?
C153 C158 C174 C175 68.6(2) . . . . ?
C153 C158 C174 C181 -166.73(15) . . . . ?
C154 C153 C158 C157 2.2(2) . . . . ?
C154 C153 C158 C174 -174.47(15) . . . . ?
C154 C155 C156 C157 2.4(3) . . . . ?
C154 C155 C156 C172 -175.31(18) . . . . ?
C154 C159 C160 C161 156.13(18) . . . . ?
C154 C159 C160 C165 -19.2(3) . . . . ?
C154 C159 C166 C167 -94.0(2) . . . . ?
C154 C159 C166 C171 85.6(2) . . . . ?
C155 C154 C159 C160 91.2(2) . . . . ?
C155 C154 C159 C166 -37.8(2) . . . . ?
C155 C156 C157 C158 -0.2(3) . . . . ?
C155 C156 C172 C173 -39.4(3) . . . . ?
C156 C157 C158 C153 -2.0(3) . . . . ?
C156 C157 C158 C174 174.63(16) . . . . ?
C157 C156 C172 C173 142.8(2) . . . . ?
C157 C158 C174 C175 -108.01(18) . . . . ?
C157 C158 C174 C181 16.7(2) . . . . ?
C158 C153 C154 C155 -0.2(3) . . . . ?
C158 C153 C154 C159 176.73(15) . . . . ?
C158 C174 C175 C176 23.7(2) . . . . ?
C158 C174 C175 C180 -161.01(16) . . . . ?
C158 C174 C181 C182 -84.71(19) . . . . ?
C158 C174 C181 C186 98.09(19) . . . . ?
C159 C154 C155 C156 -179.06(17) . . . . ?
C159 C160 C161 C162 -174.9(2) . . . . ?
C159 C160 C165 C164 174.0(2) . . . . ?
C159 C166 C167 C168 -179.93(19) . . . . ?
C159 C166 C171 C170 -179.53(19) . . . . ?
C160 C159 C166 C167 137.35(18) . . . . ?
C160 C159 C166 C171 -43.0(2) . . . . ?
C160 C161 C162 C163 -0.1(4) . . . . ?
C161 C160 C165 C164 -1.4(4) . . . . ?
C161 C162 C163 C164 0.2(4) . . . . ?
C162 C163 C164 C165 -0.9(5) . . . . ?
C163 C164 C165 C160 1.5(4) . . . . ?
C165 C160 C161 C162 0.7(4) . . . . ?
C166 C159 C160 C161 -74.6(2) . . . . ?
C166 C159 C160 C165 110.1(2) . . . . ?
C166 C167 C168 C169 -1.0(3) . . . . ?
C167 C166 C171 C170 0.1(3) . . . . ?
C167 C168 C169 C170 1.0(4) . . . . ?
C168 C169 C170 C171 -0.5(4) . . . . ?
C169 C170 C171 C166 -0.1(3) . . . . ?
C171 C166 C167 C168 0.4(3) . . . . ?
C172 C156 C157 C158 177.55(18) . . . . ?
C174 C175 C176 C177 175.51(18) . . . . ?
C174 C175 C180 C179 -175.95(17) . . . . ?
C174 C181 C182 C183 -177.61(16) . . . . ?
C174 C181 C186 C185 176.53(16) . . . . ?
C175 C174 C181 C182 41.5(2) . . . . ?
C175 C174 C181 C186 -135.71(16) . . . . ?
C175 C176 C177 C178 0.6(3) . . . . ?
C176 C175 C180 C179 -0.5(3) . . . . ?
C176 C177 C178 C179 -1.2(3) . . . . ?
C177 C178 C179 C180 1.0(3) . . . . ?
C178 C179 C180 C175 -0.1(3) . . . . ?
C180 C175 C176 C177 0.3(3) . . . . ?
C181 C174 C175 C176 -103.90(19) . . . . ?
C181 C174 C175 C180 71.4(2) . . . . ?
C181 C182 C183 C184 0.8(3) . . . . ?
C182 C181 C186 C185 -0.7(3) . . . . ?
C182 C183 C184 C185 -0.1(3) . . . . ?
C183 C184 C185 C186 -1.0(3) . . . . ?
C184 C185 C186 C181 1.5(3) . . . . ?
C186 C181 C182 C183 -0.4(3) . . . . ?
C187 N6 C150 Cu3 -6.9(2) . . . . ?
C187 N6 C150 N5 171.75(14) . . . . ?
C187 N6 C152 C151 -170.48(16) . . . . ?
C187 C188 C189 C190 -1.1(3) . . . . ?
C187 C188 C193 C194 64.7(2) . . . . ?
C187 C188 C193 C200 -169.41(16) . . . . ?
C187 C192 C209 C210 145.31(19) . . . . ?
C187 C192 C209 C216 -86.9(2) . . . . ?
C188 C187 C192 C191 -5.5(3) . . . . ?
C188 C187 C192 C209 170.84(16) . . . . ?
C188 C189 C190 C191 -3.5(3) . . . . ?
C188 C189 C190 C206 176.67(19) . . . . ?
C188 C193 C194 C195 19.5(3) . . . . ?
C188 C193 C194 C199 -162.75(18) . . . . ?
C188 C193 C200 C201 -88.0(2) . . . . ?
C188 C193 C200 C205 92.1(2) . . . . ?
C189 C188 C193 C194 -111.5(2) . . . . ?
C189 C188 C193 C200 14.4(2) . . . . ?
C189 C190 C191 C192 3.7(3) . . . . ?
C189 C190 C206 C208 106.9(5) . . . . ?
C189 C190 C206 C207 133.7(4) . . . . ?
C190 C191 C192 C187 0.6(3) . . . . ?
C190 C191 C192 C209 -175.66(18) . . . . ?
C191 C190 C206 C208 -72.9(5) . . . . ?
C191 C190 C206 C207 -46.2(4) . . . . ?
C191 C192 C209 C210 -38.5(3) . . . . ?
C191 C192 C209 C216 89.3(2) . . . . ?
C192 C187 C188 C189 5.7(3) . . . . ?
C192 C187 C188 C193 -170.70(16) . . . . ?
C192 C209 C210 C211 -80.5(2) . . . . ?
C192 C209 C210 C215 99.0(2) . . . . ?
C192 C209 C216 C217 143.34(17) . . . . ?
C192 C209 C216 C221 -36.8(3) . . . . ?
C193 C188 C189 C190 175.18(18) . . . . ?
C193 C194 C195 C196 179.5(2) . . . . ?
C193 C194 C199 C198 -178.7(2) . . . . ?
C193 C200 C201 C202 180.0(2) . . . . ?
C193 C200 C205 C204 178.4(2) . . . . ?
C194 C193 C200 C201 38.0(3) . . . . ?
C194 C193 C200 C205 -141.9(2) . . . . ?
C194 C195 C196 C197 -1.6(4) . . . . ?
C195 C194 C199 C198 -0.9(4) . . . . ?
C195 C196 C197 C198 0.4(5) . . . . ?
C196 C197 C198 C199 0.5(5) . . . . ?
C197 C198 C199 C194 -0.3(4) . . . . ?
C199 C194 C195 C196 1.8(4) . . . . ?
C200 C193 C194 C195 -107.9(2) . . . . ?
C200 C193 C194 C199 69.8(2) . . . . ?
C200 C201 C202 C203 1.1(4) . . . . ?
C201 C200 C205 C204 -1.5(3) . . . . ?
C201 C202 C203 C204 -0.5(4) . . . . ?
C202 C203 C204 C205 -1.1(4) . . . . ?
C203 C204 C205 C200 2.1(4) . . . . ?
C205 C200 C201 C202 -0.1(4) . . . . ?
C206 C190 C191 C192 -176.42(19) . . . . ?
C209 C210 C211 C212 -178.8(2) . . . . ?
C209 C210 C215 C214 -179.3(2) . . . . ?
C209 C216 C217 C218 179.21(18) . . . . ?
C209 C216 C221 C220 -178.6(2) . . . . ?
C210 C209 C216 C217 -89.7(2) . . . . ?
C210 C209 C216 C221 90.2(2) . . . . ?
C210 C211 C212 C213 -2.3(5) . . . . ?
C211 C210 C215 C214 0.2(4) . . . . ?
C211 C212 C213 C214 0.9(5) . . . . ?
C212 C213 C214 C215 1.0(5) . . . . ?
C213 C214 C215 C210 -1.5(4) . . . . ?
C215 C210 C211 C212 1.6(4) . . . . ?
C216 C209 C210 C211 153.21(19) . . . . ?
C216 C209 C210 C215 -27.3(3) . . . . ?
C216 C217 C218 C219 -0.9(3) . . . . ?
C217 C216 C221 C220 1.3(4) . . . . ?
C217 C218 C219 C220 1.8(4) . . . . ?
C218 C219 C220 C221 -1.1(4) . . . . ?
C219 C220 C221 C216 -0.4(5) . . . . ?
C221 C216 C217 C218 -0.7(3) . . . . ?
C222 N7 C224 C223 0.0(2) . . . . ?
C222 N7 C259 C260 79.3(2) . . . . ?
C222 N7 C259 C264 -99.2(2) . . . . ?
C222 N8 C223 C224 0.3(2) . . . . ?
C222 N8 C225 C226 81.1(2) . . . . ?
C222 N8 C225 C230 -96.5(2) . . . . ?
C223 N8 C222 Cu4 -176.89(12) . . . . ?
C223 N8 C222 N7 -0.27(19) . . . . ?
C223 N8 C225 C226 -106.2(2) . . . . ?
C223 N8 C225 C230 76.2(2) . . . . ?
C224 N7 C222 Cu4 176.60(13) . . . . ?
C224 N7 C222 N8 0.15(19) . . . . ?
C224 N7 C259 C260 -108.5(2) . . . . ?
C224 N7 C259 C264 73.0(2) . . . . ?
C225 N8 C222 Cu4 -3.2(2) . . . . ?
C225 N8 C222 N7 173.44(14) . . . . ?
C225 N8 C223 C224 -172.99(16) . . . . ?
C225 C226 C227 C228 0.4(3) . . . . ?
C225 C226 C231 C232 70.2(2) . . . . ?
C225 C226 C231 C238 -163.62(16) . . . . ?
C225 C230 C246 C247 141.44(18) . . . . ?
C225 C230 C246 C253 -90.4(2) . . . . ?
C226 C225 C230 C229 -3.9(3) . . . . ?
C226 C225 C230 C246 171.41(17) . . . . ?
C226 C227 C228 C229 -1.6(3) . . . . ?
C226 C227 C228 C244 -177.7(2) . . . . ?
C226 C231 C232 C233 13.6(3) . . . . ?
C226 C231 C232 C237 -167.66(19) . . . . ?
C226 C231 C238 C239 -92.6(2) . . . . ?
C226 C231 C238 C243 87.4(2) . . . . ?
C227 C226 C231 C232 -104.6(2) . . . . ?
C227 C226 C231 C238 21.6(2) . . . . ?
C227 C228 C229 C230 0.0(3) . . . . ?
C227 C228 C244 C245 82.1(3) . . . . ?
C228 C229 C230 C225 2.6(3) . . . . ?
C228 C229 C230 C246 -172.70(19) . . . . ?
C229 C228 C244 C245 -93.9(3) . . . . ?
C229 C230 C246 C247 -43.4(2) . . . . ?
C229 C230 C246 C253 84.8(2) . . . . ?
C230 C225 C226 C227 2.4(3) . . . . ?
C230 C225 C226 C231 -172.61(17) . . . . ?
C230 C246 C247 C248 -73.8(2) . . . . ?
C230 C246 C247 C252 107.8(2) . . . . ?
C230 C246 C253 C254 -40.2(2) . . . . ?
C230 C246 C253 C258 139.93(18) . . . . ?
C231 C226 C227 C228 175.33(19) . . . . ?
C231 C232 C233 C234 -179.1(2) . . . . ?
C231 C232 C237 C236 -179.3(2) . . . . ?
C231 C238 C239 C240 -179.52(19) . . . . ?
C231 C238 C243 C242 179.81(19) . . . . ?
C232 C231 C238 C239 33.8(3) . . . . ?
C232 C231 C238 C243 -146.24(19) . . . . ?
C232 C233 C234 C235 -2.1(4) . . . . ?
C233 C232 C237 C236 -0.4(4) . . . . ?
C233 C234 C235 C236 0.3(5) . . . . ?
C234 C235 C236 C237 1.5(5) . . . . ?
C235 C236 C237 C232 -1.4(5) . . . . ?
C237 C232 C233 C234 2.2(4) . . . . ?
C238 C231 C232 C233 -114.0(2) . . . . ?
C238 C231 C232 C237 64.7(2) . . . . ?
C238 C239 C240 C241 -0.5(3) . . . . ?
C239 C238 C243 C242 -0.2(3) . . . . ?
C239 C240 C241 C242 0.3(3) . . . . ?
C240 C241 C242 C243 0.0(3) . . . . ?
C241 C242 C243 C238 0.0(3) . . . . ?
C243 C238 C239 C240 0.5(3) . . . . ?
C244 C228 C229 C230 176.2(2) . . . . ?
C246 C247 C248 C249 -176.9(2) . . . . ?
C246 C247 C252 C251 177.9(2) . . . . ?
C246 C253 C254 C255 -177.86(19) . . . . ?
C246 C253 C258 C257 179.01(18) . . . . ?
C247 C246 C253 C254 87.3(2) . . . . ?
C247 C246 C253 C258 -92.6(2) . . . . ?
C247 C248 C249 C250 -0.8(4) . . . . ?
C248 C247 C252 C251 -0.4(3) . . . . ?
C248 C249 C250 C251 -1.0(4) . . . . ?
C249 C250 C251 C252 2.1(4) . . . . ?
C250 C251 C252 C247 -1.4(4) . . . . ?
C252 C247 C248 C249 1.5(3) . . . . ?
C253 C246 C247 C248 159.86(18) . . . . ?
C253 C246 C247 C252 -18.5(3) . . . . ?
C253 C254 C255 C256 -1.4(4) . . . . ?
C254 C253 C258 C257 -0.9(3) . . . . ?
C254 C255 C256 C257 -0.4(3) . . . . ?
C255 C256 C257 C258 1.6(3) . . . . ?
C256 C257 C258 C253 -0.9(3) . . . . ?
C258 C253 C254 C255 2.1(3) . . . . ?
C259 N7 C222 Cu4 -10.3(3) . . . . ?
C259 N7 C222 N8 173.29(15) . . . . ?
C259 N7 C224 C223 -172.91(16) . . . . ?
C259 C260 C261 C262 -0.3(3) . . . . ?
C259 C260 C265 C266 -163.93(16) . . . . ?
C259 C260 C265 C272 70.3(2) . . . . ?
C259 C264 C280 C281 -87.7(2) . . . . ?
C259 C264 C280 C287 142.59(18) . . . . ?
C260 C259 C264 C263 0.1(3) . . . . ?
C260 C259 C264 C280 178.44(16) . . . . ?
C260 C261 C262 C263 0.0(3) . . . . ?
C260 C261 C262 C278 179.67(18) . . . . ?
C260 C265 C266 C267 103.3(2) . . . . ?
C260 C265 C266 C271 -80.3(2) . . . . ?
C260 C265 C272 C273 22.3(2) . . . . ?
C260 C265 C272 C277 -161.64(17) . . . . ?
C261 C260 C265 C266 18.3(2) . . . . ?
C261 C260 C265 C272 -107.5(2) . . . . ?
C261 C262 C263 C264 0.3(3) . . . . ?
C261 C262 C278 C279 -53.9(3) . . . . ?
C262 C263 C264 C259 -0.4(3) . . . . ?
C262 C263 C264 C280 -178.70(18) . . . . ?
C263 C262 C278 C279 125.7(2) . . . . ?
C263 C264 C280 C281 90.5(2) . . . . ?
C263 C264 C280 C287 -39.1(2) . . . . ?
C264 C259 C260 C261 0.3(3) . . . . ?
C264 C259 C260 C265 -177.60(16) . . . . ?
C264 C280 C281 C282 -24.9(3) . . . . ?
C264 C280 C281 C286 150.6(2) . . . . ?
C264 C280 C287 C288 87.9(2) . . . . ?
C264 C280 C287 C292 -93.1(2) . . . . ?
C265 C260 C261 C262 177.46(17) . . . . ?
C265 C266 C267 C268 175.54(17) . . . . ?
C265 C266 C271 C270 -176.80(17) . . . . ?
C265 C272 C273 C274 177.09(19) . . . . ?
C265 C272 C277 C276 -177.43(18) . . . . ?
C266 C265 C272 C273 -106.6(2) . . . . ?
C266 C265 C272 C277 69.5(2) . . . . ?
C266 C267 C268 C269 1.6(3) . . . . ?
C267 C266 C271 C270 -0.4(3) . . . . ?
C267 C268 C269 C270 -0.9(3) . . . . ?
C268 C269 C270 C271 -0.5(3) . . . . ?
C269 C270 C271 C266 1.1(3) . . . . ?
C271 C266 C267 C268 -0.9(3) . . . . ?
C272 C265 C266 C267 -129.23(18) . . . . ?
C272 C265 C266 C271 47.1(2) . . . . ?
C272 C273 C274 C275 -0.2(3) . . . . ?
C273 C272 C277 C276 -1.2(3) . . . . ?
C273 C274 C275 C276 -0.6(3) . . . . ?
C274 C275 C276 C277 0.4(3) . . . . ?
C275 C276 C277 C272 0.5(3) . . . . ?
C277 C272 C273 C274 1.0(3) . . . . ?
C278 C262 C263 C264 -179.32(18) . . . . ?
C280 C281 C282 C283 174.5(3) . . . . ?
C280 C281 C286 C285 -175.8(2) . . . . ?
C280 C287 C288 C289 179.8(2) . . . . ?
C280 C287 C292 C291 -179.6(2) . . . . ?
C281 C280 C287 C288 -41.3(3) . . . . ?
C281 C280 C287 C292 137.71(19) . . . . ?
C281 C282 C283 C284 1.0(5) . . . . ?
C282 C281 C286 C285 0.1(4) . . . . ?
C282 C283 C284 C285 0.0(5) . . . . ?
C283 C284 C285 C286 -1.0(5) . . . . ?
C284 C285 C286 C281 1.0(5) . . . . ?
C286 C281 C282 C283 -1.0(4) . . . . ?
C287 C280 C281 C282 105.2(3) . . . . ?
C287 C280 C281 C286 -79.3(2) . . . . ?
C287 C288 C289 C290 -0.8(4) . . . . ?
C288 C287 C292 C291 -0.5(3) . . . . ?
C288 C289 C290 C291 0.6(4) . . . . ?
C289 C290 C291 C292 -0.3(4) . . . . ?
C290 C291 C292 C287 0.3(4) . . . . ?
C292 C287 C288 C289 0.8(3) . . . . ?
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 -0.843 0.000 0.000 1456.9 342.7 '9 C4H8O'
2 -0.695 0.000 0.500 1434.5 345.7 '8 C5H12'
3 -0.012 0.224 0.241 13.1 0.0 ?
4 -0.012 0.276 0.741 13.1 1.0 ?
5 -0.666 0.500 0.000 1434.5 345.7 '8 C5H12'
6 -0.457 0.500 0.500 1456.9 342.7 '9 C4H8O'
7 0.012 0.724 0.259 13.1 0.0 ?
8 0.012 0.776 0.759 13.1 1.0 ?
9 0.247 0.628 0.489 15.8 0.0 ?
10 0.247 0.872 0.989 15.8 0.0 ?
11 0.328 0.177 0.417 7.3 0.0 ?
12 0.328 0.323 0.917 7.3 0.0 ?
13 0.481 0.114 0.737 15.7 0.6 ?
14 0.481 0.386 0.237 15.7 0.0 ?
15 0.488 0.224 0.242 11.1 0.0 ?
16 0.488 0.276 0.742 11.1 0.0 ?
17 0.519 0.614 0.763 15.7 0.6 ?
18 0.519 0.886 0.263 15.7 0.0 ?
19 0.512 0.724 0.258 11.1 0.0 ?
20 0.512 0.776 0.758 11.1 0.0 ?
21 0.672 0.677 0.083 7.3 0.0 ?
22 0.672 0.823 0.583 7.3 0.0 ?
23 0.753 0.128 0.011 15.8 0.0 ?
24 0.753 0.372 0.511 15.8 0.0 ?
