#------------------------------------------------------------------------------
#$Date: 2019-07-17 02:55:15 +0300 (Wed, 17 Jul 2019) $
#$Revision: 217087 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/38/7123873.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_7123873
loop_
_publ_author_name
'Hegarty, Isabel'
'Dalton, Hannah L.'
'Henwood, Adam'
'Hawes, Chris Samuel'
'Gunnlaugsson, Thorfinnur'
_publ_section_title
;
 Unexpected linkage isomerism in chiral tetranuclear bis-tridentate
 (1,2,3-triazol-4-yl)-picolinamide (tzpa) grids
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03316E
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C80 H70 Cu2 N20 O4), 4(F6 P), 4(C7 H8)'
_chemical_formula_sum            'C188 H172 Cu4 F24 N40 O8 P4'
_chemical_formula_weight         3953.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-09-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-03-24 deposited with the CCDC.    2019-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.776(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.3689(12)
_cell_length_b                   30.0761(11)
_cell_length_c                   26.1089(9)
_cell_measurement_reflns_used    9039
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.92
_cell_measurement_theta_min      3.71
_cell_volume                     21297.9(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            114816
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.437
_diffrn_reflns_theta_min         3.259
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0878 before and 0.0704 after correction. The Ratio of minimum to maximum transmission is 0.8837. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             8144
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Flack x determined using 14443 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2551
_refine_ls_number_reflns         38707
_refine_ls_number_restraints     412
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1547P)²+1.2739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.1998
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                33716
_reflns_number_total             38707
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc03316e2.cif
_cod_data_source_block           Cu4H14PF64
_cod_database_code               7123873
_shelx_shelxl_version_number     2014/7
_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   0.871
_shelx_estimated_absorpt_t_min   0.727
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C174-C173
 1.45 with sigma of 0.02
 C167-C166
 1.45 with sigma of 0.02
 C166-C165 = C165-C164 = C164-C163 = C163-C162 = C162-C161 = C166-C161
 1.4 with sigma of 0.01
 C176-C175 = C177-C176 = C178-C177 = C179-C178 = C180-C179 = C180-C175
 1.4 with sigma of 0.01
 C188-C187
 1.45 with sigma of 0.02
 C169-C168 \\sim C169-C170 \\sim C170-C171 \\sim C171-C172 \\sim C172-C173
\\sim C168-C173
 with sigma of 0.01
 C200-C201 \\sim C199-C200 \\sim C199-C198 \\sim C197-C198 \\sim C197-C196
\\sim C201-C196
 with sigma of 0.01
 C39-C40 \\sim C39-C38 \\sim C38-C37 \\sim C37-C36
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C78) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C195) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C159) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C73, C75, C76, C77, C78, C79, C80
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C196, C197, C198, C199, C200, C201, C202
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C168, C169, C170, C171, C172, C173, C174
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C34, C35, C36, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C189, C190, C191, C192, C193, C194
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C161, C162, C163, C164, C165, C166, C167
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C175, C176, C177, C178, C179, C180
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C153, C155, C156, C157, C158, C159, C160
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: C161(0.5) H161(0.5) C162(0.5) H162(0.5) C163(0.5) H163(0.5)
 C164(0.5) H164(0.5) C165(0.5) H165(0.5) C166(0.5) C167(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) C168(0.5) H168(0.5) C169(0.5) H169(0.5) C170(0.5)
 H170(0.5) C171(0.5) H171(0.5) C172(0.5) H172(0.5) C173(0.5) C174(0.5)
 H17C(0.5) H17D(0.5) H17E(0.5) C175(0.5) H175(0.5) C176(0.5) H176(0.5)
 C177(0.5) H177(0.5) C178(0.5) H178(0.5) C179(0.5) H179(0.5) C180(0.5)
 C181(0.5) H18D(0.5) H18E(0.5) H18F(0.5) C196(0.5) H196(0.5) C197(0.5)
 H197(0.5) C198(0.5) H198(0.5) C199(0.5) H199(0.5) C200(0.5) H200(0.5)
 C201(0.5) C202(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C34(H34), C47(H47), C73(H73), C87(H87), C113(H113), C127(H127),
 C153(H153)
6.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C24(H24A,H24B), C57(H57A,H57B), C64(H64A,H64B), C97(H97A,
 H97B), C104(H10A,H10B), C137(H13A,H13B), C144(H14A,H14B)
6.c Me refined with riding coordinates:
 C167(H16A,H16B,H16C), C174(H17C,H17D,H17E)
6.d Aromatic/amide H refined with riding coordinates:
 N6(H6), N15(H15), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C12(H12),
 C13(H13), C14(H14), C19(H19), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28),
  C29(H29), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C49(H49), C52(H52), C53(H53),
  C54(H54), C59(H59), C60(H60), C61(H61), C63(H63), C67(H67), C68(H68),
 C69(H69), C72(H72), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), N26(H26),
  N35(H35), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85), C89(H89),
 C92(H92), C93(H93), C94(H94), C99(H99), C100(H100), C101(H101), C103(H103),
 C107(H107), C108(H108), C109(H109), C112(H112), C116(H116), C117(H117),
 C118(H118), C119(H119), C120(H120), C121(H121), C122(H122), C123(H123),
 C124(H124), C125(H125), C129(H129), C132(H132), C133(H133), C134(H134),
 C139(H139), C140(H140), C141(H141), C143(H143), C147(H147), C148(H148),
 C149(H149), C152(H152), C156(H156), C157(H157), C158(H158), C159(H159),
 C160(H160), C161(H161), C162(H162), C163(H163), C164(H164), C165(H165),
 C189(H189), C190(H190), C191(H191), C192(H192), C193(H193), C182(H182),
 C183(H183), C184(H184), C185(H185), C186(H186), C168(H168), C169(H169),
 C170(H170), C171(H171), C172(H172), C175(H175), C176(H176), C177(H177),
 C178(H178), C179(H179), C196(H196), C197(H197), C198(H198), C199(H199),
 C200(H200)
6.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C33(H33A,H33B,H33C), C48(H48A,H48B,H48C), C74(H74A,H74B,
 H74C), C88(H88A,H88B,H88C), C114(H11A,H11B,H11C), C128(H12A,H12B,H12C),
 C154(H15A,H15B,H15C), C195(H19A,H19B,H19C), C188(H18A,H18B,H18C), C181(H18D,
 H18E,H18F), C202(H20A,H20B,H20C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.11404(3) 0.43075(3) 0.45426(4) 0.0473(2) Uani 1 1 d . . .
Cu2 Cu -0.15392(3) 0.59406(3) 0.23134(4) 0.04304(19) Uani 1 1 d . . .
O1 O -0.03278(15) 0.40600(15) 0.3242(2) 0.0500(9) Uani 1 1 d . . .
O2 O 0.16270(16) 0.51742(14) 0.7667(2) 0.0486(9) Uani 1 1 d . . .
O3 O 0.10365(19) 0.50806(17) 0.4397(2) 0.0582(11) Uani 1 1 d . . .
O4 O -0.14981(16) 0.62027(14) 0.3883(2) 0.0485(9) Uani 1 1 d . . .
N1 N 0.2363(2) 0.4188(2) 0.4746(4) 0.0653(16) Uani 1 1 d . . .
N2 N 0.2181(2) 0.4355(2) 0.5009(3) 0.0612(14) Uani 1 1 d . . .
N3 N 0.17023(18) 0.4295(2) 0.4536(3) 0.0527(12) Uani 1 1 d . . .
N4 N 0.08026(19) 0.40600(17) 0.3630(3) 0.0453(10) Uani 1 1 d . . .
N5 N 0.04744(17) 0.4246(2) 0.4221(3) 0.0501(11) Uani 1 1 d . . .
N6 N 0.11297(18) 0.45724(17) 0.7223(3) 0.0475(11) Uani 1 1 d . . .
H6 H 0.0853 0.4458 0.7081 0.057 Uiso 1 1 calc R . .
N7 N 0.09508(16) 0.56764(16) 0.7525(2) 0.0405(9) Uani 1 1 d . . .
N8 N 0.1154(2) 0.65668(19) 0.7724(3) 0.0553(13) Uani 1 1 d . . .
N9 N 0.1164(3) 0.6995(2) 0.7782(5) 0.074(2) Uani 1 1 d . . .
N10 N 0.0771(3) 0.7121(2) 0.7693(6) 0.091(3) Uani 1 1 d . . .
N11 N 0.19194(18) 0.31085(18) 0.5896(3) 0.0479(11) Uani 1 1 d . . .
N12 N 0.15813(18) 0.32397(18) 0.5233(3) 0.0487(11) Uani 1 1 d . . .
N13 N 0.15353(17) 0.36684(17) 0.5239(3) 0.0454(10) Uani 1 1 d . . .
N14 N 0.15514(16) 0.45556(17) 0.5505(2) 0.0414(10) Uani 1 1 d . . .
N15 N 0.11193(17) 0.56817(17) 0.4994(3) 0.0450(10) Uani 1 1 d . . .
H15 H 0.1242 0.5784 0.5396 0.054 Uiso 1 1 calc R . .
N16 N -0.12697(16) 0.59908(16) 0.3274(2) 0.0429(10) Uani 1 1 d . . .
N17 N -0.21180(18) 0.61816(17) 0.2129(3) 0.0464(11) Uani 1 1 d . . .
N18 N -0.20520(19) 0.5968(2) 0.1245(3) 0.0554(13) Uani 1 1 d . . .
N19 N -0.2054(2) 0.5902(3) 0.0746(3) 0.0624(14) Uani 1 1 d . . .
N20 N -0.2502(2) 0.6022(2) 0.0163(3) 0.0658(16) Uani 1 1 d . . .
C1 C 0.3169(5) 0.3831(4) 0.6242(6) 0.096(3) Uani 1 1 d . . .
H1 H 0.3026 0.4077 0.6284 0.115 Uiso 1 1 calc R . .
C2 C 0.3404(6) 0.3493(4) 0.6764(9) 0.113(4) Uani 1 1 d . . .
H2 H 0.3437 0.3509 0.7157 0.135 Uiso 1 1 calc R . .
C3 C 0.3578(4) 0.3138(4) 0.6631(7) 0.100(3) Uani 1 1 d . . .
H3 H 0.3733 0.2897 0.6947 0.120 Uiso 1 1 calc R . .
C4 C 0.3537(5) 0.3115(5) 0.6055(10) 0.121(5) Uani 1 1 d . . .
H4 H 0.3655 0.2862 0.5983 0.145 Uiso 1 1 calc R . .
C5 C 0.3329(4) 0.3456(4) 0.5608(7) 0.098(3) Uani 1 1 d . . .
H5 H 0.3313 0.3447 0.5229 0.117 Uiso 1 1 calc R . .
C6 C 0.3137(3) 0.3823(3) 0.5687(5) 0.079(2) Uani 1 1 d . . .
C7 C 0.2905(3) 0.4194(3) 0.5168(5) 0.077(2) Uani 1 1 d . . .
H7 H 0.2972 0.4140 0.4858 0.093 Uiso 1 1 calc R . .
C8 C 0.3117(3) 0.4638(4) 0.5507(5) 0.087(3) Uani 1 1 d . . .
H8A H 0.2985 0.4867 0.5155 0.130 Uiso 1 1 calc GR . .
H8B H 0.3476 0.4629 0.5810 0.130 Uiso 1 1 calc GR . .
H8C H 0.3026 0.4709 0.5778 0.130 Uiso 1 1 calc GR . .
C9 C 0.2004(3) 0.4024(3) 0.4104(4) 0.0670(19) Uani 1 1 d . . .
H9 H 0.2041 0.3895 0.3809 0.080 Uiso 1 1 calc R . .
C10 C 0.1576(3) 0.4087(2) 0.3976(4) 0.0538(14) Uani 1 1 d . . .
C11 C 0.1051(2) 0.3977(2) 0.3432(3) 0.0484(13) Uani 1 1 d . . .
C12 C 0.0807(3) 0.3805(2) 0.2786(4) 0.0581(15) Uani 1 1 d . . .
H12 H 0.0979 0.3747 0.2637 0.070 Uiso 1 1 calc R . .
C13 C 0.0312(3) 0.3718(3) 0.2362(4) 0.0625(17) Uani 1 1 d . . .
H13 H 0.0139 0.3596 0.1918 0.075 Uiso 1 1 calc R . .
C14 C 0.0059(2) 0.3813(2) 0.2593(3) 0.0549(14) Uani 1 1 d . . .
H14 H -0.0285 0.3759 0.2306 0.066 Uiso 1 1 calc R . .
C15 C 0.0323(2) 0.3982(2) 0.3236(3) 0.0457(12) Uani 1 1 d . . .
C16 C 0.0124(2) 0.41026(19) 0.3577(3) 0.0453(12) Uani 1 1 d . . .
C17 C 0.0333(2) 0.4371(3) 0.4608(3) 0.0588(17) Uani 1 1 d . . .
H17A H -0.0025 0.4324 0.4321 0.071 Uiso 1 1 calc R . .
H17B H 0.0402 0.4691 0.4726 0.071 Uiso 1 1 calc R . .
C18 C 0.0610(2) 0.4103(2) 0.5255(3) 0.0476(13) Uani 1 1 d . . .
C19 C 0.08853(19) 0.4314(2) 0.5901(3) 0.0456(12) Uani 1 1 d . . .
H19 H 0.0889 0.4629 0.5926 0.055 Uiso 1 1 calc R . .
C20 C 0.1151(2) 0.4062(2) 0.6499(3) 0.0459(12) Uani 1 1 d . . .
C21 C 0.1145(3) 0.3601(2) 0.6468(4) 0.0542(14) Uani 1 1 d . . .
H21 H 0.1329 0.3430 0.6877 0.065 Uiso 1 1 calc R . .
C22 C 0.0870(3) 0.3396(2) 0.5839(4) 0.0593(16) Uani 1 1 d . . .
H22 H 0.0859 0.3080 0.5815 0.071 Uiso 1 1 calc R . .
C23 C 0.0610(3) 0.3641(2) 0.5245(4) 0.0558(15) Uani 1 1 d . . .
H23 H 0.0427 0.3491 0.4817 0.067 Uiso 1 1 calc R . .
C24 C 0.1449(2) 0.4298(3) 0.7193(3) 0.0545(14) Uani 1 1 d . . .
H24A H 0.1621 0.4075 0.7565 0.065 Uiso 1 1 calc R . .
H24B H 0.1702 0.4489 0.7265 0.065 Uiso 1 1 calc R . .
C25 C 0.1243(2) 0.4979(2) 0.7452(3) 0.0443(12) Uani 1 1 d . . .
C26 C 0.0879(2) 0.5228(2) 0.7444(3) 0.0434(11) Uani 1 1 d . . .
C27 C 0.0498(2) 0.5036(2) 0.7357(3) 0.0483(13) Uani 1 1 d . . .
H27 H 0.0456 0.4722 0.7315 0.058 Uiso 1 1 calc R . .
C28 C 0.0175(2) 0.5305(2) 0.7331(3) 0.0482(13) Uani 1 1 d . . .
H28 H -0.0097 0.5178 0.7256 0.058 Uiso 1 1 calc R . .
C29 C 0.0251(2) 0.5755(2) 0.7416(3) 0.0464(12) Uani 1 1 d . . .
H29 H 0.0039 0.5943 0.7413 0.056 Uiso 1 1 calc R . .
C30 C 0.0644(2) 0.5933(2) 0.7508(3) 0.0429(11) Uani 1 1 d . . .
C31 C 0.0752(2) 0.6409(2) 0.7606(4) 0.0514(14) Uani 1 1 d . . .
C32 C 0.0503(3) 0.6757(2) 0.7588(6) 0.074(2) Uani 1 1 d . . .
H32 H 0.0212 0.6748 0.7518 0.089 Uiso 1 1 calc R . .
C33 C 0.0216(7) 0.7728(3) 0.7063(10) 0.124(6) Uani 1 1 d . . .
H33A H 0.0216 0.7661 0.6696 0.186 Uiso 1 1 calc GR . .
H33B H 0.0168 0.8047 0.7069 0.186 Uiso 1 1 calc GR . .
H33C H -0.0052 0.7564 0.6980 0.186 Uiso 1 1 calc GR . .
C34 C 0.0669(4) 0.7599(3) 0.7698(7) 0.088(2) Uani 1 1 d . U .
H34 H 0.0930 0.7771 0.7759 0.106 Uiso 1 1 calc R . .
C35 C 0.0731(4) 0.7692(3) 0.8325(7) 0.088(2) Uani 1 1 d . U .
C36 C 0.0375(4) 0.7575(3) 0.8353(6) 0.091(2) Uani 1 1 d D U .
H36 H 0.0081 0.7435 0.7966 0.110 Uiso 1 1 calc R . .
C37 C 0.0436(5) 0.7658(4) 0.8938(6) 0.107(3) Uani 1 1 d D U .
H37 H 0.0197 0.7569 0.8961 0.129 Uiso 1 1 calc R . .
C38 C 0.0876(5) 0.7884(4) 0.9491(7) 0.115(3) Uani 1 1 d D U .
H38 H 0.0944 0.7950 0.9903 0.139 Uiso 1 1 calc R . .
C39 C 0.1206(6) 0.8005(6) 0.9404(8) 0.132(4) Uani 1 1 d D U .
H39 H 0.1498 0.8158 0.9773 0.158 Uiso 1 1 calc R . .
C40 C 0.1139(5) 0.7920(4) 0.8815(7) 0.108(3) Uani 1 1 d D U .
H40 H 0.1366 0.8017 0.8771 0.130 Uiso 1 1 calc R . .
C41 C 0.1458(3) 0.2291(2) 0.6141(4) 0.0586(16) Uani 1 1 d . . .
H41 H 0.1245 0.2233 0.5662 0.070 Uiso 1 1 calc R . .
C42 C 0.1309(3) 0.2184(2) 0.6496(4) 0.0630(17) Uani 1 1 d . . .
H42 H 0.0997 0.2047 0.6258 0.076 Uiso 1 1 calc R . .
C43 C 0.1601(4) 0.2270(3) 0.7182(5) 0.081(3) Uani 1 1 d . . .
H43 H 0.1490 0.2213 0.7417 0.097 Uiso 1 1 calc R . .
C44 C 0.2075(4) 0.2448(3) 0.7529(4) 0.084(3) Uani 1 1 d . . .
H44 H 0.2293 0.2497 0.8010 0.101 Uiso 1 1 calc R . .
C45 C 0.2224(3) 0.2551(3) 0.7178(4) 0.072(2) Uani 1 1 d . . .
H45 H 0.2544 0.2669 0.7419 0.087 Uiso 1 1 calc R . .
C46 C 0.1913(3) 0.2483(2) 0.6478(4) 0.0553(14) Uani 1 1 d . . .
C47 C 0.2048(3) 0.2630(2) 0.6068(4) 0.0553(15) Uani 1 1 d . . .
H47 H 0.1837 0.2459 0.5627 0.066 Uiso 1 1 calc R . .
C48 C 0.2582(3) 0.2552(3) 0.6415(5) 0.071(2) Uani 1 1 d . . .
H48A H 0.2633 0.2647 0.6107 0.107 Uiso 1 1 calc GR . .
H48B H 0.2660 0.2235 0.6520 0.107 Uiso 1 1 calc GR . .
H48C H 0.2798 0.2724 0.6842 0.107 Uiso 1 1 calc GR . .
C49 C 0.2094(2) 0.3461(2) 0.6324(3) 0.0461(12) Uani 1 1 d . . .
H49 H 0.2337 0.3462 0.6812 0.055 Uiso 1 1 calc R . .
C50 C 0.1840(2) 0.3816(2) 0.5895(3) 0.0441(12) Uani 1 1 d . . .
C51 C 0.18562(19) 0.4289(2) 0.6048(3) 0.0430(11) Uani 1 1 d . . .
C52 C 0.2161(2) 0.4450(2) 0.6708(3) 0.0499(13) Uani 1 1 d . . .
H52 H 0.2373 0.4255 0.7086 0.060 Uiso 1 1 calc R . .
C53 C 0.2156(3) 0.4903(2) 0.6818(3) 0.0561(15) Uani 1 1 d . . .
H53 H 0.2365 0.5021 0.7270 0.067 Uiso 1 1 calc R . .
C54 C 0.1841(2) 0.5179(2) 0.6253(3) 0.0520(14) Uani 1 1 d . . .
H54 H 0.1826 0.5488 0.6311 0.062 Uiso 1 1 calc R . .
C55 C 0.1551(2) 0.4996(2) 0.5605(3) 0.0437(12) Uani 1 1 d . . .
C56 C 0.1204(2) 0.5264(2) 0.4939(3) 0.0449(12) Uani 1 1 d . . .
C57 C 0.0823(2) 0.5978(2) 0.4392(3) 0.0493(13) Uani 1 1 d . . .
H57A H 0.0685 0.5805 0.3975 0.059 Uiso 1 1 calc R . .
H57B H 0.1038 0.6212 0.4447 0.059 Uiso 1 1 calc R . .
C58 C 0.0407(2) 0.6193(2) 0.4303(3) 0.0464(12) Uani 1 1 d . . .
C59 C 0.0379(2) 0.6645(2) 0.4326(4) 0.0591(16) Uani 1 1 d . . .
H59 H 0.0629 0.6827 0.4412 0.071 Uiso 1 1 calc R . .
C60 C -0.0016(3) 0.6843(2) 0.4222(5) 0.069(2) Uani 1 1 d . . .
H60 H -0.0027 0.7157 0.4250 0.082 Uiso 1 1 calc R . .
C61 C -0.0383(2) 0.6586(2) 0.4083(4) 0.0591(16) Uani 1 1 d . . .
H61 H -0.0647 0.6723 0.4017 0.071 Uiso 1 1 calc R . .
C62 C -0.0375(2) 0.6130(2) 0.4035(3) 0.0448(12) Uani 1 1 d . . .
C63 C 0.00296(19) 0.5930(2) 0.4158(3) 0.0417(10) Uani 1 1 d . . .
H63 H 0.0045 0.5616 0.4141 0.050 Uiso 1 1 calc R . .
C64 C -0.0771(2) 0.5843(2) 0.3892(3) 0.0460(12) Uani 1 1 d . . .
H64A H -0.0720 0.5532 0.3827 0.055 Uiso 1 1 calc R . .
H64B H -0.0746 0.5851 0.4293 0.055 Uiso 1 1 calc R . .
C65 C -0.1568(2) 0.61457(18) 0.3346(3) 0.0426(11) Uani 1 1 d . . .
C66 C -0.2073(2) 0.62580(19) 0.2664(3) 0.0441(12) Uani 1 1 d . . .
C67 C -0.2466(3) 0.6425(2) 0.2579(4) 0.0606(17) Uani 1 1 d . . .
H67 H -0.2434 0.6478 0.2966 0.073 Uiso 1 1 calc R . .
C68 C -0.2909(3) 0.6513(3) 0.1917(5) 0.076(2) Uani 1 1 d . . .
H68 H -0.3180 0.6633 0.1849 0.091 Uiso 1 1 calc R . .
C69 C -0.2951(3) 0.6426(4) 0.1363(5) 0.079(3) Uani 1 1 d . . .
H69 H -0.3252 0.6481 0.0909 0.095 Uiso 1 1 calc R . .
C70 C -0.2541(2) 0.6254(3) 0.1484(4) 0.0608(18) Uani 1 1 d . . .
C71 C -0.2494(2) 0.6144(3) 0.0988(4) 0.0623(18) Uani 1 1 d . . .
C72 C -0.2783(3) 0.6176(3) 0.0292(4) 0.068(2) Uani 1 1 d . . .
H72 H -0.3112 0.6284 -0.0032 0.082 Uiso 1 1 calc R . .
C73 C -0.2596(3) 0.6044(4) -0.0477(4) 0.078(2) Uani 1 1 d . U .
H73 H -0.2314 0.5897 -0.0395 0.094 Uiso 1 1 calc R . .
C74 C -0.3063(4) 0.5790(4) -0.1044(4) 0.083(2) Uani 1 1 d . . .
H74A H -0.3011 0.5472 -0.0938 0.124 Uiso 1 1 calc GR . .
H74B H -0.3146 0.5841 -0.1482 0.124 Uiso 1 1 calc GR . .
H74C H -0.3335 0.5894 -0.1079 0.124 Uiso 1 1 calc GR . .
C75 C -0.2607(5) 0.6530(4) -0.0649(4) 0.094(2) Uani 1 1 d . U .
C76 C -0.3008(6) 0.6791(5) -0.0967(6) 0.115(3) Uani 1 1 d . U .
H76 H -0.3310 0.6668 -0.1128 0.138 Uiso 1 1 calc R . .
C77 C -0.2977(8) 0.7254(6) -0.1061(8) 0.128(3) Uani 1 1 d . U .
H77 H -0.3262 0.7437 -0.1305 0.154 Uiso 1 1 calc R . .
C78 C -0.2570(8) 0.7415(7) -0.0818(8) 0.133(4) Uani 1 1 d . U .
H78 H -0.2547 0.7730 -0.0822 0.159 Uiso 1 1 calc R . .
C79 C -0.2172(9) 0.7182(6) -0.0559(11) 0.148(5) Uani 1 1 d . U .
H79 H -0.1895 0.7309 -0.0468 0.178 Uiso 1 1 calc R . .
C80 C -0.2189(7) 0.6729(6) -0.0426(8) 0.128(4) Uani 1 1 d . U .
H80 H -0.1895 0.6558 -0.0169 0.154 Uiso 1 1 calc R . .
Cu3 Cu 0.34327(3) 0.59009(3) 0.45960(4) 0.04358(19) Uani 1 1 d . . .
Cu4 Cu 0.40312(3) 0.43045(3) 0.23584(4) 0.0459(2) Uani 1 1 d . . .
O5 O 0.36561(16) 0.61311(15) 0.3290(2) 0.0510(9) Uani 1 1 d . . .
O6 O 0.58694(17) 0.50759(15) 0.7619(2) 0.0532(10) Uani 1 1 d . . .
O7 O 0.33429(16) 0.51264(15) 0.4407(2) 0.0576(11) Uani 1 1 d . . .
O8 O 0.54456(15) 0.39697(14) 0.4022(3) 0.0527(10) Uani 1 1 d . . .
N21 N 0.2354(2) 0.6032(2) 0.4717(4) 0.0675(17) Uani 1 1 d . . .
N22 N 0.2827(2) 0.5890(2) 0.5049(3) 0.0583(13) Uani 1 1 d . . .
N23 N 0.28656(18) 0.59370(19) 0.4592(3) 0.0517(11) Uani 1 1 d . . .
N24 N 0.28969(18) 0.61338(17) 0.3674(3) 0.0471(11) Uani 1 1 d . . .
N25 N 0.37855(17) 0.5939(2) 0.4259(2) 0.0481(11) Uani 1 1 d . . .
N26 N 0.60007(17) 0.56789(17) 0.7233(3) 0.0462(10) Uani 1 1 d . . .
H26 H 0.6154 0.5779 0.7101 0.055 Uiso 1 1 calc R . .
N27 N 0.64331(17) 0.45601(17) 0.7537(3) 0.0455(10) Uani 1 1 d . . .
N28 N 0.6413(2) 0.36648(19) 0.7728(3) 0.0569(13) Uani 1 1 d . . .
N29 N 0.6443(2) 0.3224(2) 0.7761(4) 0.0687(17) Uani 1 1 d . . .
N30 N 0.6752(2) 0.3104(2) 0.7666(4) 0.0654(16) Uani 1 1 d . . .
N31 N 0.40478(18) 0.70590(16) 0.6087(3) 0.0454(10) Uani 1 1 d . . .
N32 N 0.37237(18) 0.69556(16) 0.5404(3) 0.0449(10) Uani 1 1 d . . .
N33 N 0.37547(18) 0.65237(16) 0.5363(3) 0.0430(10) Uani 1 1 d . . .
N34 N 0.39460(16) 0.56267(16) 0.5546(3) 0.0405(10) Uani 1 1 d . . .
N35 N 0.38126(17) 0.45128(16) 0.4933(3) 0.0455(10) Uani 1 1 d . . .
H35 H 0.4068 0.4395 0.5327 0.055 Uiso 1 1 calc R . .
N36 N 0.46455(17) 0.42267(17) 0.3345(3) 0.0457(10) Uani 1 1 d . . .
N37 N 0.4468(2) 0.40469(19) 0.2242(3) 0.0545(13) Uani 1 1 d . . .
N38 N 0.3592(2) 0.4340(2) 0.1291(3) 0.0627(14) Uani 1 1 d . . .
N39 N 0.3173(2) 0.4511(3) 0.0766(3) 0.0712(17) Uani 1 1 d . . .
N40 N 0.3143(3) 0.4432(3) 0.0225(3) 0.091(3) Uani 1 1 d . . .
C81 C 0.2468(5) 0.6870(5) 0.5238(8) 0.114(4) Uani 1 1 d . . .
H81 H 0.2617 0.6782 0.5063 0.136 Uiso 1 1 calc R . .
C82 C 0.2505(6) 0.7316(5) 0.5428(8) 0.118(4) Uani 1 1 d . . .
H82 H 0.2677 0.7526 0.5384 0.141 Uiso 1 1 calc R . .
C83 C 0.2292(7) 0.7443(6) 0.5677(7) 0.132(6) Uani 1 1 d . . .
H83 H 0.2312 0.7742 0.5808 0.159 Uiso 1 1 calc R . .
C84 C 0.2036(7) 0.7120(7) 0.5738(9) 0.135(6) Uani 1 1 d . . .
H84 H 0.1884 0.7197 0.5911 0.162 Uiso 1 1 calc R . .
C85 C 0.2021(6) 0.6713(5) 0.5545(6) 0.106(4) Uani 1 1 d . . .
H85 H 0.1847 0.6501 0.5585 0.128 Uiso 1 1 calc R . .
C86 C 0.2226(4) 0.6561(5) 0.5297(6) 0.096(3) Uani 1 1 d . . .
C87 C 0.2198(4) 0.6072(3) 0.5117(7) 0.087(3) Uani 1 1 d . . .
H87 H 0.1838 0.6001 0.4780 0.105 Uiso 1 1 calc R . .
C88 C 0.2418(5) 0.5726(6) 0.5633(8) 0.123(5) Uani 1 1 d . . .
H88A H 0.2387 0.5440 0.5429 0.185 Uiso 1 1 calc GR . .
H88B H 0.2247 0.5712 0.5805 0.185 Uiso 1 1 calc GR . .
H88C H 0.2767 0.5794 0.6013 0.185 Uiso 1 1 calc GR . .
C89 C 0.2120(3) 0.6173(3) 0.4088(5) 0.070(2) Uani 1 1 d . . .
H89 H 0.1794 0.6288 0.3766 0.085 Uiso 1 1 calc R . .
C90 C 0.2450(2) 0.6117(2) 0.4002(4) 0.0562(15) Uani 1 1 d . . .
C91 C 0.2453(2) 0.6213(2) 0.3456(4) 0.0550(15) Uani 1 1 d . . .
C92 C 0.2071(2) 0.6353(3) 0.2792(4) 0.0651(19) Uani 1 1 d . . .
H92 H 0.1750 0.6395 0.2629 0.078 Uiso 1 1 calc R . .
C93 C 0.2167(3) 0.6431(3) 0.2368(4) 0.0690(19) Uani 1 1 d . . .
H93 H 0.1913 0.6536 0.1913 0.083 Uiso 1 1 calc R . .
C94 C 0.2643(2) 0.6354(2) 0.2615(3) 0.0571(15) Uani 1 1 d . . .
H94 H 0.2716 0.6409 0.2333 0.069 Uiso 1 1 calc R . .
C95 C 0.3000(2) 0.6196(2) 0.3272(3) 0.0493(13) Uani 1 1 d . . .
C96 C 0.3525(2) 0.60839(19) 0.3627(3) 0.0460(13) Uani 1 1 d . . .
C97 C 0.4303(2) 0.5821(3) 0.4657(3) 0.0531(15) Uani 1 1 d . . .
H97A H 0.4383 0.5856 0.4364 0.064 Uiso 1 1 calc R . .
H97B H 0.4352 0.5504 0.4794 0.064 Uiso 1 1 calc R . .
C98 C 0.4643(2) 0.6097(2) 0.5278(3) 0.0439(12) Uani 1 1 d . . .
C99 C 0.4621(2) 0.6558(2) 0.5215(3) 0.0482(13) Uani 1 1 d . . .
H99 H 0.4391 0.6688 0.4771 0.058 Uiso 1 1 calc R . .
C100 C 0.4928(2) 0.6833(2) 0.5787(4) 0.0544(15) Uani 1 1 d . . .
H100 H 0.4905 0.7147 0.5733 0.065 Uiso 1 1 calc R . .
C101 C 0.5266(2) 0.6645(2) 0.6433(3) 0.0478(13) Uani 1 1 d . . .
H101 H 0.5474 0.6832 0.6826 0.057 Uiso 1 1 calc R . .
C102 C 0.5305(2) 0.61886(19) 0.6512(3) 0.0410(11) Uani 1 1 d . . .
C103 C 0.49891(18) 0.5918(2) 0.5936(3) 0.0413(10) Uani 1 1 d . . .
H103 H 0.5010 0.5604 0.5992 0.050 Uiso 1 1 calc R . .
C104 C 0.5680(2) 0.5980(2) 0.7213(3) 0.0470(12) Uani 1 1 d . . .
H10A H 0.5881 0.6217 0.7561 0.056 Uiso 1 1 calc R . .
H10B H 0.5508 0.5815 0.7328 0.056 Uiso 1 1 calc R . .
C105 C 0.6075(2) 0.5259(2) 0.7440(3) 0.0458(12) Uani 1 1 d . . .
C106 C 0.6434(2) 0.5001(2) 0.7451(3) 0.0461(12) Uani 1 1 d . . .
C107 C 0.6757(2) 0.5190(2) 0.7401(4) 0.0531(14) Uani 1 1 d . . .
H107 H 0.6769 0.5503 0.7368 0.064 Uiso 1 1 calc R . .
C108 C 0.7062(2) 0.4915(2) 0.7399(4) 0.0545(15) Uani 1 1 d . . .
H108 H 0.7275 0.5039 0.7346 0.065 Uiso 1 1 calc R . .
C109 C 0.7057(2) 0.4468(2) 0.7474(3) 0.0517(14) Uani 1 1 d . . .
H109 H 0.7268 0.4278 0.7479 0.062 Uiso 1 1 calc R . .
C110 C 0.67370(19) 0.4294(2) 0.7542(3) 0.0461(12) Uani 1 1 d . . .
C111 C 0.6706(2) 0.3820(2) 0.7618(3) 0.0493(13) Uani 1 1 d . . .
C112 C 0.6922(3) 0.3470(2) 0.7573(4) 0.0604(17) Uani 1 1 d . . .
H112 H 0.7143 0.3479 0.7495 0.073 Uiso 1 1 calc R . .
C113 C 0.6873(3) 0.2625(3) 0.7688(5) 0.075(2) Uani 1 1 d . . .
H113 H 0.6648 0.2445 0.7699 0.090 Uiso 1 1 calc R . .
C114 C 0.6782(3) 0.2492(3) 0.7073(5) 0.081(2) Uani 1 1 d . . .
H11A H 0.6435 0.2544 0.6666 0.121 Uiso 1 1 calc GR . .
H11B H 0.6860 0.2176 0.7103 0.121 Uiso 1 1 calc GR . .
H11C H 0.6992 0.2669 0.7038 0.121 Uiso 1 1 calc GR . .
C115 C 0.7401(4) 0.2552(3) 0.8380(5) 0.073(2) Uani 1 1 d . . .
C116 C 0.7464(4) 0.2355(3) 0.8906(6) 0.086(3) Uani 1 1 d . . .
H116 H 0.7185 0.2263 0.8841 0.103 Uiso 1 1 calc R . .
C117 C 0.7910(5) 0.2295(4) 0.9501(6) 0.107(4) Uani 1 1 d . . .
H117 H 0.7944 0.2157 0.9859 0.128 Uiso 1 1 calc R . .
C118 C 0.8338(5) 0.2420(4) 0.9638(6) 0.125(6) Uani 1 1 d . . .
H118 H 0.8654 0.2381 1.0081 0.150 Uiso 1 1 calc R . .
C119 C 0.8282(4) 0.2610(4) 0.9088(6) 0.097(3) Uani 1 1 d . . .
H119 H 0.8562 0.2693 0.9151 0.116 Uiso 1 1 calc R . .
C120 C 0.7816(3) 0.2669(3) 0.8469(4) 0.0676(19) Uani 1 1 d . . .
H120 H 0.7771 0.2791 0.8095 0.081 Uiso 1 1 calc R . .
C121 C 0.5029(3) 0.7584(2) 0.7334(4) 0.0626(17) Uani 1 1 d . . .
H121 H 0.4980 0.7440 0.7608 0.075 Uiso 1 1 calc R . .
C122 C 0.5498(3) 0.7698(3) 0.7619(4) 0.071(2) Uani 1 1 d . . .
H122 H 0.5769 0.7639 0.8091 0.085 Uiso 1 1 calc R . .
C123 C 0.5580(3) 0.7901(3) 0.7219(4) 0.0681(19) Uani 1 1 d . . .
H123 H 0.5905 0.7973 0.7415 0.082 Uiso 1 1 calc R . .
C124 C 0.5184(3) 0.7996(2) 0.6538(4) 0.0592(16) Uani 1 1 d . . .
H124 H 0.5233 0.8135 0.6262 0.071 Uiso 1 1 calc R . .
C125 C 0.4708(3) 0.7884(2) 0.6259(4) 0.0540(14) Uani 1 1 d . . .
H125 H 0.4435 0.7952 0.5792 0.065 Uiso 1 1 calc R . .
C126 C 0.4628(2) 0.7675(2) 0.6653(3) 0.0523(14) Uani 1 1 d . . .
C127 C 0.4113(2) 0.7528(2) 0.6308(3) 0.0513(13) Uani 1 1 d . . .
H127 H 0.3877 0.7715 0.5887 0.062 Uiso 1 1 calc R . .
C128 C 0.3977(3) 0.7567(2) 0.6744(5) 0.0641(18) Uani 1 1 d . . .
H12A H 0.3624 0.7507 0.6460 0.096 Uiso 1 1 calc GR . .
H12B H 0.4051 0.7868 0.6935 0.096 Uiso 1 1 calc GR . .
H12C H 0.4168 0.7350 0.7120 0.096 Uiso 1 1 calc GR . .
C129 C 0.4278(2) 0.66904(19) 0.6466(3) 0.0425(11) Uani 1 1 d . . .
H129 H 0.4522 0.6670 0.6952 0.051 Uiso 1 1 calc R . .
C130 C 0.4088(2) 0.63557(19) 0.6007(3) 0.0415(11) Uani 1 1 d . . .
C131 C 0.41928(19) 0.58764(19) 0.6113(3) 0.0419(11) Uani 1 1 d . . .
C132 C 0.4534(2) 0.5690(2) 0.6761(3) 0.0465(12) Uani 1 1 d . . .
H132 H 0.4705 0.5873 0.7158 0.056 Uiso 1 1 calc R . .
C133 C 0.4626(2) 0.5240(2) 0.6828(3) 0.0497(13) Uani 1 1 d . . .
H133 H 0.4864 0.5109 0.7270 0.060 Uiso 1 1 calc R . .
C134 C 0.4364(2) 0.4981(2) 0.6240(3) 0.0492(13) Uani 1 1 d . . .
H134 H 0.4416 0.4669 0.6272 0.059 Uiso 1 1 calc R . .
C135 C 0.40238(19) 0.51840(19) 0.5603(3) 0.0415(11) Uani 1 1 d . . .
C136 C 0.3695(2) 0.4936(2) 0.4920(3) 0.0469(13) Uani 1 1 d . . .
C137 C 0.3529(2) 0.4238(2) 0.4309(3) 0.0492(13) Uani 1 1 d . . .
H13A H 0.3286 0.4426 0.3903 0.059 Uiso 1 1 calc R . .
H13B H 0.3346 0.4007 0.4332 0.059 Uiso 1 1 calc R . .
C138 C 0.3856(2) 0.4020(2) 0.4230(3) 0.0463(12) Uani 1 1 d . . .
C139 C 0.3918(3) 0.3565(2) 0.4272(4) 0.0544(14) Uani 1 1 d . . .
H139 H 0.3746 0.3381 0.4348 0.065 Uiso 1 1 calc R . .
C140 C 0.4229(3) 0.3374(2) 0.4203(5) 0.0652(18) Uani 1 1 d . . .
H140 H 0.4271 0.3061 0.4239 0.078 Uiso 1 1 calc R . .
C141 C 0.4480(3) 0.3629(2) 0.4084(4) 0.0555(15) Uani 1 1 d . . .
H141 H 0.4685 0.3492 0.4027 0.067 Uiso 1 1 calc R . .
C142 C 0.4429(2) 0.4090(2) 0.4048(3) 0.0475(12) Uani 1 1 d . . .
C143 C 0.41214(19) 0.4285(2) 0.4125(3) 0.0422(11) Uani 1 1 d . . .
H143 H 0.4090 0.4599 0.4107 0.051 Uiso 1 1 calc R . .
C144 C 0.4712(2) 0.4377(2) 0.3933(3) 0.0500(13) Uani 1 1 d . . .
H14A H 0.4599 0.4688 0.3857 0.060 Uiso 1 1 calc R . .
H14B H 0.5068 0.4368 0.4349 0.060 Uiso 1 1 calc R . .
C145 C 0.5022(2) 0.40471(18) 0.3459(3) 0.0450(12) Uani 1 1 d . . .
C146 C 0.4917(2) 0.3945(2) 0.2804(4) 0.0527(14) Uani 1 1 d . . .
C147 C 0.5259(3) 0.3762(3) 0.2787(5) 0.068(2) Uani 1 1 d . . .
H147 H 0.5582 0.3685 0.3196 0.082 Uiso 1 1 calc R . .
C148 C 0.5103(3) 0.3696(4) 0.2132(6) 0.095(4) Uani 1 1 d . . .
H148 H 0.5323 0.3570 0.2093 0.114 Uiso 1 1 calc R . .
C149 C 0.4641(4) 0.3811(4) 0.1560(6) 0.100(4) Uani 1 1 d . . .
H149 H 0.4535 0.3765 0.1119 0.120 Uiso 1 1 calc R . .
C150 C 0.4319(3) 0.3999(3) 0.1623(5) 0.074(2) Uani 1 1 d . . .
C151 C 0.3824(3) 0.4161(4) 0.1096(4) 0.080(3) Uani 1 1 d . . .
C152 C 0.3542(4) 0.4216(5) 0.0410(5) 0.094(3) Uani 1 1 d . . .
H152 H 0.3608 0.4126 0.0130 0.113 Uiso 1 1 calc R . .
C153 C 0.2762(5) 0.4642(5) -0.0452(6) 0.108(4) Uani 1 1 d . U .
H153 H 0.2626 0.4402 -0.0804 0.130 Uiso 1 1 calc R . .
C154 C 0.2378(5) 0.4778(5) -0.0492(6) 0.117(5) Uani 1 1 d . . .
H15A H 0.2143 0.4533 -0.0667 0.176 Uiso 1 1 calc GR . .
H15B H 0.2210 0.5033 -0.0802 0.176 Uiso 1 1 calc GR . .
H15C H 0.2511 0.4863 -0.0034 0.176 Uiso 1 1 calc GR . .
C155 C 0.3044(4) 0.4961(4) -0.0536(6) 0.099(3) Uani 1 1 d . U .
C156 C 0.3422(6) 0.5218(5) 0.0001(8) 0.129(4) Uani 1 1 d . U .
H156 H 0.3508 0.5210 0.0433 0.155 Uiso 1 1 calc R . .
C157 C 0.3692(7) 0.5507(6) -0.0108(9) 0.140(5) Uani 1 1 d . U .
H157 H 0.3972 0.5671 0.0263 0.168 Uiso 1 1 calc R . .
C158 C 0.3548(6) 0.5533(6) -0.0694(9) 0.138(5) Uani 1 1 d . U .
H158 H 0.3701 0.5749 -0.0764 0.165 Uiso 1 1 calc R . .
C159 C 0.3192(8) 0.5281(8) -0.1237(11) 0.178(8) Uani 1 1 d . U .
H159 H 0.3117 0.5304 -0.1661 0.214 Uiso 1 1 calc R . .
C160 C 0.2927(7) 0.4972(7) -0.1157(8) 0.156(7) Uani 1 1 d . U .
H160 H 0.2680 0.4783 -0.1523 0.187 Uiso 1 1 calc R . .
P3 P 0.08788(8) 0.67887(8) 0.29710(15) 0.0821(7) Uani 1 1 d . . .
F19 F 0.0349(2) 0.6585(2) 0.2370(4) 0.0951(17) Uani 1 1 d . . .
F20 F 0.0666(3) 0.7081(3) 0.3204(4) 0.132(3) Uani 1 1 d . . .
F21 F 0.0715(3) 0.7178(3) 0.2414(6) 0.149(4) Uani 1 1 d . . .
F22 F 0.1097(2) 0.6519(3) 0.2699(4) 0.130(3) Uani 1 1 d . . .
F23 F 0.1025(3) 0.6401(3) 0.3457(4) 0.110(2) Uani 1 1 d . . .
F24 F 0.1393(3) 0.7008(3) 0.3489(8) 0.196(6) Uani 1 1 d . . .
P2 P 0.30631(12) 0.36157(8) 0.84936(11) 0.0961(9) Uani 1 1 d . . .
F7 F 0.3068(6) 0.3774(3) 0.9053(5) 0.195(6) Uani 1 1 d . . .
F8 F 0.2491(3) 0.3636(3) 0.7896(3) 0.108(2) Uani 1 1 d . . .
F9 F 0.3040(3) 0.3119(2) 0.8655(3) 0.136(3) Uani 1 1 d . . .
F10 F 0.3652(4) 0.3592(5) 0.9079(5) 0.206(7) Uani 1 1 d . . .
F11 F 0.3127(5) 0.4099(3) 0.8323(4) 0.211(8) Uani 1 1 d . . .
F12 F 0.3082(3) 0.3453(4) 0.7928(4) 0.145(3) Uani 1 1 d . . .
P1 P 0.43807(10) 0.65155(7) 1.13213(11) 0.0738(5) Uani 1 1 d . . .
F1 F 0.4618(2) 0.6523(2) 1.2086(3) 0.0916(17) Uani 1 1 d . . .
F2 F 0.4064(6) 0.6911(5) 1.1222(4) 0.260(11) Uani 1 1 d . . .
F3 F 0.4002(3) 0.6164(5) 1.1184(5) 0.180(6) Uani 1 1 d . . .
F4 F 0.4683(3) 0.6111(3) 1.1423(5) 0.144(4) Uani 1 1 d . . .
F5 F 0.4681(7) 0.6884(4) 1.1404(8) 0.234(8) Uani 1 1 d . . .
F6 F 0.4098(7) 0.6512(3) 1.0543(5) 0.230(8) Uani 1 1 d . . .
P4 P 0.20867(8) 0.34590(8) 0.28201(12) 0.0679(5) Uani 1 1 d . . .
F13 F 0.1843(3) 0.3225(2) 0.3054(5) 0.117(2) Uani 1 1 d . . .
F14 F 0.1724(4) 0.3853(3) 0.2625(5) 0.140(3) Uani 1 1 d . . .
F15 F 0.1679(3) 0.3284(5) 0.2074(4) 0.168(5) Uani 1 1 d . . .
F16 F 0.2431(3) 0.3062(2) 0.2995(4) 0.113(2) Uani 1 1 d . . .
F17 F 0.2486(2) 0.3645(4) 0.3567(5) 0.172(5) Uani 1 1 d . . .
F18 F 0.2302(5) 0.3712(3) 0.2559(7) 0.177(5) Uani 1 1 d . . .
C161 C 0.0890(8) 0.6478(9) 0.0537(11) 0.111(5) Uani 0.5 1 d D U P
H161 H 0.0780 0.6208 0.0283 0.133 Uiso 0.5 1 calc R . P
C162 C 0.1146(9) 0.6811(8) 0.0527(12) 0.113(5) Uani 0.5 1 d D U P
H162 H 0.1220 0.6781 0.0242 0.135 Uiso 0.5 1 calc R . P
C163 C 0.1295(9) 0.7188(8) 0.0923(11) 0.111(5) Uani 0.5 1 d D U P
H163 H 0.1474 0.7383 0.0872 0.133 Uiso 0.5 1 calc R . P
C164 C 0.1255(11) 0.7359(10) 0.1377(15) 0.130(6) Uani 0.5 1 d D U P
H164 H 0.1372 0.7628 0.1631 0.156 Uiso 0.5 1 calc R . P
C165 C 0.0990(7) 0.7013(8) 0.1344(11) 0.107(4) Uani 0.5 1 d D U P
H165 H 0.0904 0.7058 0.1614 0.128 Uiso 0.5 1 calc R . P
C166 C 0.0821(9) 0.6604(8) 0.0986(12) 0.116(5) Uani 0.5 1 d D U P
C167 C 0.0489(14) 0.6376(15) 0.099(2) 0.154(10) Uani 0.5 1 d D U P
H16A H 0.0490 0.6510 0.1336 0.231 Uiso 0.5 1 calc R . P
H16B H 0.0157 0.6396 0.0538 0.231 Uiso 0.5 1 calc R . P
H16C H 0.0587 0.6063 0.1108 0.231 Uiso 0.5 1 calc R . P
C189 C -0.1155(4) 0.5445(6) 0.0871(6) 0.110(3) Uani 1 1 d . U .
H189 H -0.1440 0.5351 0.0788 0.133 Uiso 1 1 calc R . .
C190 C -0.1048(4) 0.5909(6) 0.0920(5) 0.106(3) Uani 1 1 d . U .
H190 H -0.1253 0.6119 0.0899 0.127 Uiso 1 1 calc R . .
C191 C -0.0670(5) 0.6054(7) 0.0995(7) 0.132(4) Uani 1 1 d . U .
H191 H -0.0616 0.6360 0.0979 0.159 Uiso 1 1 calc R . .
C192 C -0.0348(6) 0.5710(8) 0.1103(9) 0.147(5) Uani 1 1 d . U .
H192 H -0.0053 0.5795 0.1207 0.176 Uiso 1 1 calc R . .
C193 C -0.0458(6) 0.5236(9) 0.1057(9) 0.150(5) Uani 1 1 d . U .
H193 H -0.0251 0.5013 0.1109 0.180 Uiso 1 1 calc R . .
C194 C -0.0853(5) 0.5141(7) 0.0941(7) 0.124(4) Uani 1 1 d . U .
C195 C -0.0942(9) 0.4636(7) 0.0953(12) 0.191(10) Uani 1 1 d . U .
H19A H -0.0657 0.4509 0.1395 0.287 Uiso 1 1 calc GR . .
H19B H -0.0988 0.4485 0.0581 0.287 Uiso 1 1 calc GR . .
H19C H -0.1238 0.4597 0.0890 0.287 Uiso 1 1 calc GR . .
C182 C -0.2142(5) 0.4853(6) -0.0816(6) 0.108(4) Uani 1 1 d . . .
H182 H -0.2311 0.5040 -0.0739 0.129 Uiso 1 1 calc R . .
C183 C -0.2167(5) 0.4406(6) -0.0789(6) 0.112(4) Uani 1 1 d . . .
H183 H -0.2338 0.4291 -0.0661 0.134 Uiso 1 1 calc R . .
C184 C -0.1961(5) 0.4103(6) -0.0934(7) 0.133(6) Uani 1 1 d . . .
H184 H -0.2007 0.3791 -0.0940 0.159 Uiso 1 1 calc R . .
C185 C -0.1668(5) 0.4295(8) -0.1077(7) 0.127(5) Uani 1 1 d . . .
H185 H -0.1510 0.4109 -0.1175 0.153 Uiso 1 1 calc R . .
C186 C -0.1627(5) 0.4737(7) -0.1066(7) 0.115(4) Uani 1 1 d . . .
H186 H -0.1425 0.4864 -0.1138 0.138 Uiso 1 1 calc R . .
C187 C -0.1880(6) 0.5025(5) -0.0950(6) 0.118(4) Uani 1 1 d D . .
C188 C -0.1847(11) 0.5533(6) -0.0976(11) 0.203(13) Uani 1 1 d D . .
H18A H -0.1822 0.5670 -0.0613 0.304 Uiso 1 1 calc GR . .
H18B H -0.2143 0.5643 -0.1425 0.304 Uiso 1 1 calc GR . .
H18C H -0.1555 0.5610 -0.0907 0.304 Uiso 1 1 calc GR . .
C168 C -0.0346(6) 0.3750(8) 0.0516(9) 0.094(4) Uani 0.5 1 d D U P
H168 H -0.0512 0.4019 0.0279 0.113 Uiso 0.5 1 calc R . P
C169 C -0.0602(8) 0.3412(7) 0.0517(9) 0.098(4) Uani 0.5 1 d D U P
H169 H -0.0934 0.3459 0.0310 0.118 Uiso 0.5 1 calc R . P
C170 C -0.0380(7) 0.3003(8) 0.0817(9) 0.104(5) Uani 0.5 1 d D U P
H170 H -0.0566 0.2772 0.0800 0.124 Uiso 0.5 1 calc R . P
C171 C 0.0108(7) 0.2925(9) 0.1139(9) 0.102(4) Uani 0.5 1 d D U P
H171 H 0.0266 0.2647 0.1342 0.122 Uiso 0.5 1 calc R . P
C172 C 0.0349(9) 0.3289(7) 0.1142(11) 0.100(4) Uani 0.5 1 d D U P
H172 H 0.0685 0.3247 0.1365 0.120 Uiso 0.5 1 calc R . P
C173 C 0.0150(6) 0.3706(8) 0.0853(9) 0.100(4) Uani 0.5 1 d D U P
C174 C 0.0493(11) 0.4067(12) 0.1082(19) 0.150(11) Uani 0.5 1 d D U P
H17C H 0.0819 0.3945 0.1305 0.225 Uiso 0.5 1 calc R . P
H17D H 0.0377 0.4247 0.0685 0.225 Uiso 0.5 1 calc R . P
H17E H 0.0514 0.4253 0.1409 0.225 Uiso 0.5 1 calc R . P
C175 C -0.2368(6) 0.3514(7) 0.0575(7) 0.085(4) Uani 0.5 1 d D U P
H175 H -0.2687 0.3498 0.0429 0.102 Uiso 0.5 1 calc R . P
C176 C -0.1947(5) 0.3619(5) 0.1249(7) 0.081(4) Uani 0.5 1 d D U P
H176 H -0.1996 0.3658 0.1562 0.098 Uiso 0.5 1 calc R . P
C177 C -0.1471(5) 0.3673(7) 0.1519(8) 0.092(5) Uani 0.5 1 d D U P
H177 H -0.1215 0.3781 0.1972 0.111 Uiso 0.5 1 calc R . P
C178 C -0.1395(6) 0.3561(7) 0.1093(7) 0.092(5) Uani 0.5 1 d D U P
H178 H -0.1073 0.3551 0.1250 0.111 Uiso 0.5 1 calc R . P
C179 C -0.1806(5) 0.3462(6) 0.0419(8) 0.080(4) Uani 0.5 1 d D U P
H179 H -0.1750 0.3407 0.0118 0.096 Uiso 0.5 1 calc R . P
C180 C -0.2286(5) 0.3435(5) 0.0137(7) 0.070(3) Uani 0.5 1 d D U P
C181 C -0.2694(7) 0.3343(6) -0.0593(10) 0.077(4) Uani 0.5 1 d . . P
H18D H -0.3002 0.3456 -0.0732 0.116 Uiso 0.5 1 calc GR . P
H18E H -0.2721 0.3021 -0.0672 0.116 Uiso 0.5 1 calc GR . P
H18F H -0.2632 0.3490 -0.0864 0.116 Uiso 0.5 1 calc GR . P
C196 C 0.1927(7) 0.5086(5) 0.3570(8) 0.074(3) Uani 0.5 1 d D U P
H196 H 0.2262 0.4997 0.3906 0.089 Uiso 0.5 1 calc R . P
C197 C 0.1680(6) 0.5142(5) 0.3754(10) 0.085(3) Uani 0.5 1 d D U P
H197 H 0.1827 0.5085 0.4214 0.102 Uiso 0.5 1 calc R . P
C198 C 0.1228(6) 0.5276(5) 0.3308(8) 0.080(3) Uani 0.5 1 d D U P
H198 H 0.1035 0.5301 0.3430 0.096 Uiso 0.5 1 calc R . P
C199 C 0.1039(9) 0.5377(10) 0.2688(10) 0.103(6) Uani 0.5 1 d D U P
H199 H 0.0712 0.5489 0.2367 0.124 Uiso 0.5 1 calc R . P
C200 C 0.1295(7) 0.5326(11) 0.2499(12) 0.115(8) Uani 0.5 1 d D U P
H200 H 0.1164 0.5417 0.2056 0.138 Uiso 0.5 1 calc R . P
C201 C 0.1737(6) 0.5146(6) 0.2939(7) 0.080(3) Uani 0.5 1 d D U P
C202 C 0.2056(7) 0.5056(8) 0.2794(11) 0.089(4) Uani 0.5 1 d . U P
H20A H 0.2152 0.5338 0.2722 0.134 Uiso 0.5 1 calc GR . P
H20B H 0.1877 0.4873 0.2379 0.134 Uiso 0.5 1 calc GR . P
H20C H 0.2351 0.4897 0.3182 0.134 Uiso 0.5 1 calc GR . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Cu1 N13 151.70(18) . .
N3 Cu1 O3 94.0(2) . .
N3 Cu1 N13 83.9(2) . .
N4 Cu1 O3 106.07(19) . .
N4 Cu1 N3 78.7(2) . .
N4 Cu1 N5 81.3(2) . .
N4 Cu1 N13 101.2(2) . .
N4 Cu1 N14 174.4(2) . .
N5 Cu1 O3 90.2(2) . .
N5 Cu1 N3 160.0(2) . .
N5 Cu1 N13 101.3(2) . .
N5 Cu1 N14 104.2(2) . .
N14 Cu1 O3 75.03(19) . .
N14 Cu1 N3 95.81(19) . .
N14 Cu1 N13 77.11(19) . .
O2 Cu2 N8 150.81(17) 2_556 2_556
N7 Cu2 O2 75.58(17) 2_556 2_556
N7 Cu2 N8 75.73(19) 2_556 2_556
N7 Cu2 N18 99.9(2) 2_556 .
N16 Cu2 O2 90.41(18) . 2_556
N16 Cu2 N7 101.49(18) . 2_556
N16 Cu2 N8 100.4(2) . 2_556
N16 Cu2 N18 158.6(2) . .
N17 Cu2 O2 103.34(19) . 2_556
N17 Cu2 N7 178.0(2) . 2_556
N17 Cu2 N8 105.2(2) . 2_556
N17 Cu2 N16 80.1(2) . .
N17 Cu2 N18 78.5(2) . .
N18 Cu2 O2 93.1(2) . 2_556
N18 Cu2 N8 86.6(2) . 2_556
C25 O2 Cu2 110.2(4) . 2_556
C56 O3 Cu1 110.8(4) . .
N2 N1 C7 118.9(7) . .
N2 N1 C9 112.0(6) . .
C9 N1 C7 129.0(7) . .
N3 N2 N1 105.5(5) . .
N2 N3 Cu1 133.9(4) . .
N2 N3 C10 111.1(5) . .
C10 N3 Cu1 113.1(4) . .
C11 N4 Cu1 120.4(4) . .
C15 N4 Cu1 116.3(4) . .
C15 N4 C11 123.3(6) . .
C16 N5 Cu1 116.0(4) . .
C16 N5 C17 118.3(5) . .
C17 N5 Cu1 125.5(4) . .
C24 N6 H6 118.9 . .
C25 N6 H6 118.9 . .
C25 N6 C24 122.1(5) . .
C26 N7 Cu2 118.8(4) . 2_556
C30 N7 Cu2 121.3(4) . 2_556
C30 N7 C26 119.9(5) . .
N9 N8 Cu2 145.0(4) . 2_556
N9 N8 C31 108.2(5) . .
C31 N8 Cu2 106.7(4) . 2_556
N8 N9 N10 108.6(5) . .
N9 N10 C32 110.0(6) . .
N9 N10 C34 121.0(6) . .
C32 N10 C34 129.0(7) . .
N12 N11 C47 120.2(5) . .
N12 N11 C49 110.8(5) . .
C49 N11 C47 129.0(6) . .
N13 N12 N11 106.7(5) . .
N12 N13 Cu1 144.4(4) . .
N12 N13 C50 109.8(5) . .
C50 N13 Cu1 105.8(4) . .
C51 N14 Cu1 120.0(4) . .
C51 N14 C55 119.4(5) . .
C55 N14 Cu1 120.4(4) . .
C56 N15 H15 119.5 . .
C56 N15 C57 121.1(5) . .
C57 N15 H15 119.5 . .
C64 N16 Cu2 124.5(4) . .
C65 N16 Cu2 116.6(4) . .
C65 N16 C64 118.9(5) . .
C66 N17 Cu2 116.9(4) . .
C66 N17 C70 122.2(5) . .
C70 N17 Cu2 120.9(5) . .
N19 N18 Cu2 137.0(4) . .
N19 N18 C71 110.1(5) . .
C71 N18 Cu2 112.5(5) . .
N18 N19 N20 106.5(6) . .
N19 N20 C72 111.0(6) . .
N19 N20 C73 119.3(7) . .
C72 N20 C73 128.8(7) . .
C2 C1 H1 117.8 . .
C6 C1 H1 117.8 . .
C6 C1 C2 124.5(12) . .
C1 C2 H2 123.7 . .
C3 C2 C1 112.6(14) . .
C3 C2 H2 123.7 . .
C2 C3 H3 118.0 . .
C2 C3 C4 124.0(13) . .
C4 C3 H3 118.0 . .
C3 C4 H4 120.5 . .
C5 C4 C3 119.0(13) . .
C5 C4 H4 120.5 . .
C4 C5 H5 119.2 . .
C4 C5 C6 121.6(14) . .
C6 C5 H5 119.2 . .
C1 C6 C5 118.2(12) . .
C1 C6 C7 122.6(9) . .
C5 C6 C7 119.2(10) . .
N1 C7 C6 109.2(7) . .
N1 C7 H7 108.4 . .
N1 C7 C8 110.6(8) . .
C6 C7 H7 108.4 . .
C8 C7 C6 111.6(8) . .
C8 C7 H7 108.4 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 H9 127.7 . .
N1 C9 C10 104.7(6) . .
C10 C9 H9 127.7 . .
N3 C10 C9 106.6(6) . .
N3 C10 C11 115.8(6) . .
C9 C10 C11 137.5(7) . .
N4 C11 C10 111.3(5) . .
N4 C11 C12 119.5(6) . .
C12 C11 C10 129.2(6) . .
C11 C12 H12 120.3 . .
C13 C12 C11 119.4(7) . .
C13 C12 H12 120.3 . .
C12 C13 H13 120.3 . .
C12 C13 C14 119.3(6) . .
C14 C13 H13 120.3 . .
C13 C14 H14 120.8 . .
C15 C14 C13 118.3(6) . .
C15 C14 H14 120.8 . .
N4 C15 C14 120.2(6) . .
N4 C15 C16 113.5(5) . .
C14 C15 C16 126.4(6) . .
O1 C16 N5 128.5(6) . .
O1 C16 C15 118.8(6) . .
N5 C16 C15 112.7(5) . .
N5 C17 H17A 109.4 . .
N5 C17 H17B 109.4 . .
N5 C17 C18 111.1(5) . .
H17A C17 H17B 108.0 . .
C18 C17 H17A 109.4 . .
C18 C17 H17B 109.4 . .
C19 C18 C17 120.7(6) . .
C23 C18 C17 121.6(6) . .
C23 C18 C19 117.6(6) . .
C18 C19 H19 119.9 . .
C20 C19 C18 120.3(6) . .
C20 C19 H19 119.9 . .
C19 C20 C24 119.3(6) . .
C21 C20 C19 120.3(6) . .
C21 C20 C24 120.3(6) . .
C20 C21 H21 120.3 . .
C22 C21 C20 119.4(7) . .
C22 C21 H21 120.3 . .
C21 C22 H22 119.6 . .
C23 C22 C21 120.8(6) . .
C23 C22 H22 119.6 . .
C18 C23 H23 119.2 . .
C22 C23 C18 121.5(6) . .
C22 C23 H23 119.2 . .
N6 C24 C20 111.1(5) . .
N6 C24 H24A 109.4 . .
N6 C24 H24B 109.4 . .
C20 C24 H24A 109.4 . .
C20 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
O2 C25 N6 124.3(6) . .
O2 C25 C26 118.7(5) . .
N6 C25 C26 116.9(5) . .
N7 C26 C25 114.4(5) . .
N7 C26 C27 120.7(5) . .
C27 C26 C25 124.9(5) . .
C26 C27 H27 120.3 . .
C26 C27 C28 119.4(6) . .
C28 C27 H27 120.3 . .
C27 C28 H28 120.3 . .
C29 C28 C27 119.4(5) . .
C29 C28 H28 120.3 . .
C28 C29 H29 120.5 . .
C28 C29 C30 119.0(6) . .
C30 C29 H29 120.5 . .
N7 C30 C29 121.6(6) . .
N7 C30 C31 116.2(5) . .
C29 C30 C31 122.2(5) . .
N8 C31 C30 120.1(6) . .
C32 C31 N8 109.2(6) . .
C32 C31 C30 130.7(6) . .
N10 C32 H32 128.0 . .
C31 C32 N10 104.0(6) . .
C31 C32 H32 128.0 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
N10 C34 H34 106.7 . .
N10 C34 C35 109.1(10) . .
C33 C34 N10 111.1(9) . .
C33 C34 H34 106.7 . .
C33 C34 C35 115.9(9) . .
C35 C34 H34 106.7 . .
C36 C35 C34 122.3(9) . .
C40 C35 C34 113.6(10) . .
C40 C35 C36 123.9(12) . .
C35 C36 H36 118.9 . .
C35 C36 C37 122.2(11) . .
C37 C36 H36 118.9 . .
C36 C37 H37 121.8 . .
C36 C37 C38 116.3(12) . .
C38 C37 H37 121.8 . .
C37 C38 H38 121.3 . .
C39 C38 C37 117.5(13) . .
C39 C38 H38 121.3 . .
C38 C39 H39 117.2 . .
C38 C39 C40 125.6(14) . .
C40 C39 H39 117.2 . .
C35 C40 C39 114.3(13) . .
C35 C40 H40 122.8 . .
C39 C40 H40 122.8 . .
C42 C41 H41 119.8 . .
C46 C41 H41 119.8 . .
C46 C41 C42 120.4(7) . .
C41 C42 H42 119.3 . .
C43 C42 C41 121.5(8) . .
C43 C42 H42 119.3 . .
C42 C43 H43 121.1 . .
C42 C43 C44 117.7(8) . .
C44 C43 H43 121.1 . .
C43 C44 H44 119.6 . .
C45 C44 C43 120.7(8) . .
C45 C44 H44 119.6 . .
C44 C45 H45 119.7 . .
C44 C45 C46 120.6(8) . .
C46 C45 H45 119.7 . .
C41 C46 C47 119.1(6) . .
C45 C46 C41 118.9(7) . .
C45 C46 C47 121.9(7) . .
N11 C47 C46 108.1(6) . .
N11 C47 H47 107.7 . .
N11 C47 C48 110.4(5) . .
C46 C47 H47 107.7 . .
C46 C47 C48 115.1(7) . .
C48 C47 H47 107.7 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N11 C49 H49 127.9 . .
N11 C49 C50 104.2(5) . .
C50 C49 H49 127.9 . .
N13 C50 C49 108.5(5) . .
N13 C50 C51 120.9(5) . .
C49 C50 C51 130.6(6) . .
N14 C51 C50 116.0(5) . .
N14 C51 C52 121.7(6) . .
C52 C51 C50 122.3(6) . .
C51 C52 H52 120.3 . .
C51 C52 C53 119.4(6) . .
C53 C52 H52 120.3 . .
C52 C53 H53 120.7 . .
C54 C53 C52 118.7(6) . .
C54 C53 H53 120.7 . .
C53 C54 H54 120.6 . .
C55 C54 C53 118.8(6) . .
C55 C54 H54 120.6 . .
N14 C55 C54 122.0(6) . .
N14 C55 C56 113.8(5) . .
C54 C55 C56 124.2(6) . .
O3 C56 N15 125.1(6) . .
O3 C56 C55 118.0(6) . .
N15 C56 C55 116.9(5) . .
N15 C57 H57A 109.3 . .
N15 C57 H57B 109.3 . .
N15 C57 C58 111.5(5) . .
H57A C57 H57B 108.0 . .
C58 C57 H57A 109.3 . .
C58 C57 H57B 109.3 . .
C59 C58 C57 120.7(6) . .
C59 C58 C63 119.1(6) . .
C63 C58 C57 120.1(6) . .
C58 C59 H59 119.8 . .
C58 C59 C60 120.4(6) . .
C60 C59 H59 119.8 . .
C59 C60 H60 119.8 . .
C61 C60 C59 120.4(7) . .
C61 C60 H60 119.8 . .
C60 C61 H61 119.6 . .
C60 C61 C62 120.7(6) . .
C62 C61 H61 119.6 . .
C61 C62 C63 118.9(6) . .
C61 C62 C64 121.4(5) . .
C63 C62 C64 119.7(5) . .
C58 C63 C62 120.5(6) . .
C58 C63 H63 119.8 . .
C62 C63 H63 119.8 . .
N16 C64 C62 112.1(5) . .
N16 C64 H64A 109.2 . .
N16 C64 H64B 109.2 . .
C62 C64 H64A 109.2 . .
C62 C64 H64B 109.2 . .
H64A C64 H64B 107.9 . .
O4 C65 N16 129.8(6) . .
O4 C65 C66 117.6(5) . .
N16 C65 C66 112.6(5) . .
N17 C66 C65 113.8(5) . .
N17 C66 C67 120.6(6) . .
C67 C66 C65 125.6(6) . .
C66 C67 H67 120.6 . .
C66 C67 C68 118.8(7) . .
C68 C67 H67 120.6 . .
C67 C68 H68 120.1 . .
C69 C68 C67 119.8(6) . .
C69 C68 H68 120.1 . .
C68 C69 H69 120.8 . .
C68 C69 C70 118.5(7) . .
C70 C69 H69 120.8 . .
N17 C70 C69 120.0(7) . .
N17 C70 C71 111.5(5) . .
C69 C70 C71 128.5(7) . .
N18 C71 C70 116.6(6) . .
C72 C71 N18 106.9(7) . .
C72 C71 C70 136.5(7) . .
N20 C72 C71 105.5(6) . .
N20 C72 H72 127.3 . .
C71 C72 H72 127.3 . .
N20 C73 H73 108.0 . .
N20 C73 C74 110.4(8) . .
N20 C73 C75 108.7(8) . .
C74 C73 H73 108.0 . .
C74 C73 C75 113.7(8) . .
C75 C73 H73 108.0 . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74B 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C76 C75 C73 123.1(12) . .
C76 C75 C80 116.9(14) . .
C80 C75 C73 119.7(13) . .
C75 C76 H76 120.1 . .
C75 C76 C77 119.7(16) . .
C77 C76 H76 120.1 . .
C76 C77 H77 120.3 . .
C78 C77 C76 119.3(19) . .
C78 C77 H77 120.3 . .
C77 C78 H78 117.4 . .
C77 C78 C79 125(2) . .
C79 C78 H78 117.4 . .
C78 C79 H79 122.4 . .
C78 C79 C80 115(2) . .
C80 C79 H79 122.4 . .
C75 C80 C79 122.6(18) . .
C75 C80 H80 118.7 . .
C79 C80 H80 118.7 . .
O7 Cu3 N33 150.22(18) . .
N23 Cu3 O7 93.0(2) . .
N23 Cu3 N33 83.9(2) . .
N24 Cu3 O7 102.13(19) . .
N24 Cu3 N23 78.6(2) . .
N24 Cu3 N25 80.9(2) . .
N24 Cu3 N33 106.22(19) . .
N24 Cu3 N34 175.1(2) . .
N25 Cu3 O7 90.2(2) . .
N25 Cu3 N23 159.4(2) . .
N25 Cu3 N33 103.0(2) . .
N25 Cu3 N34 102.97(19) . .
N34 Cu3 O7 75.05(17) . .
N34 Cu3 N23 97.5(2) . .
N34 Cu3 N33 76.01(18) . .
O6 Cu4 N28 150.47(18) 2_656 2_656
N27 Cu4 O6 75.53(18) 2_656 2_656
N27 Cu4 N28 75.5(2) 2_656 2_656
N27 Cu4 N38 101.2(2) 2_656 .
N36 Cu4 O6 93.55(19) . 2_656
N36 Cu4 N27 100.7(2) . 2_656
N36 Cu4 N28 97.5(2) . 2_656
N36 Cu4 N38 157.6(2) . .
N37 Cu4 O6 105.5(2) . 2_656
N37 Cu4 N27 178.7(2) . 2_656
N37 Cu4 N28 103.3(2) . 2_656
N37 Cu4 N36 80.1(2) . .
N37 Cu4 N38 78.1(3) . .
N38 Cu4 O6 87.2(2) . 2_656
N38 Cu4 N28 92.6(2) . 2_656
C105 O6 Cu4 109.1(4) . 2_656
C136 O7 Cu3 109.7(4) . .
N22 N21 C87 118.7(7) . .
C89 N21 N22 112.7(6) . .
C89 N21 C87 128.0(7) . .
N23 N22 N21 103.9(6) . .
N22 N23 Cu3 135.3(4) . .
N22 N23 C90 111.3(5) . .
C90 N23 Cu3 112.4(5) . .
C91 N24 Cu3 121.3(5) . .
C91 N24 C95 122.3(6) . .
C95 N24 Cu3 116.4(4) . .
C96 N25 Cu3 115.9(4) . .
C96 N25 C97 118.9(5) . .
C97 N25 Cu3 125.2(4) . .
C104 N26 H26 118.3 . .
C105 N26 H26 118.3 . .
C105 N26 C104 123.3(5) . .
C106 N27 Cu4 119.2(4) . 2_656
C106 N27 C110 119.5(5) . .
C110 N27 Cu4 121.3(4) . 2_656
N29 N28 Cu4 144.8(4) . 2_656
N29 N28 C111 108.5(6) . .
C111 N28 Cu4 106.0(4) . 2_656
N28 N29 N30 107.1(5) . .
N29 N30 C112 110.5(6) . .
N29 N30 C113 120.7(6) . .
C112 N30 C113 128.8(6) . .
N32 N31 C127 120.0(5) . .
C129 N31 N32 110.3(5) . .
C129 N31 C127 129.7(5) . .
N33 N32 N31 106.6(5) . .
N32 N33 Cu3 144.9(4) . .
N32 N33 C130 108.8(5) . .
C130 N33 Cu3 106.3(4) . .
C131 N34 Cu3 121.0(4) . .
C131 N34 C135 119.7(5) . .
C135 N34 Cu3 119.3(4) . .
C136 N35 H35 118.9 . .
C136 N35 C137 122.1(5) . .
C137 N35 H35 118.9 . .
C144 N36 Cu4 125.4(4) . .
C145 N36 Cu4 116.2(4) . .
C145 N36 C144 118.3(5) . .
C146 N37 Cu4 116.8(5) . .
C146 N37 C150 122.2(6) . .
C150 N37 Cu4 120.9(6) . .
N39 N38 Cu4 138.0(6) . .
N39 N38 C151 110.4(7) . .
C151 N38 Cu4 111.4(5) . .
N38 N39 N40 104.6(8) . .
N39 N40 C153 122.0(10) . .
C152 N40 N39 112.9(8) . .
C152 N40 C153 124.1(9) . .
C82 C81 H81 119.1 . .
C86 C81 H81 119.1 . .
C86 C81 C82 121.8(14) . .
C81 C82 H82 120.4 . .
C83 C82 C81 119.1(16) . .
C83 C82 H82 120.4 . .
C82 C83 H83 120.4 . .
C82 C83 C84 119.1(16) . .
C84 C83 H83 120.4 . .
C83 C84 H84 121.3 . .
C85 C84 C83 117.3(14) . .
C85 C84 H84 121.3 . .
C84 C85 H85 116.5 . .
C84 C85 C86 127.0(15) . .
C86 C85 H85 116.5 . .
C81 C86 C87 122.5(11) . .
C85 C86 C81 115.6(14) . .
C85 C86 C87 121.9(11) . .
N21 C87 C86 108.4(7) . .
N21 C87 H87 104.7 . .
C86 C87 H87 104.7 . .
C88 C87 N21 111.3(8) . .
C88 C87 C86 121.5(12) . .
C88 C87 H87 104.7 . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88B 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
N21 C89 H89 127.6 . .
N21 C89 C90 104.7(6) . .
C90 C89 H89 127.6 . .
N23 C90 C89 107.3(7) . .
N23 C90 C91 117.2(6) . .
C89 C90 C91 135.4(7) . .
N24 C91 C90 110.2(6) . .
N24 C91 C92 120.6(7) . .
C92 C91 C90 129.2(6) . .
C91 C92 H92 120.7 . .
C91 C92 C93 118.6(6) . .
C93 C92 H92 120.7 . .
C92 C93 H93 120.2 . .
C92 C93 C94 119.6(7) . .
C94 C93 H93 120.2 . .
C93 C94 H94 120.7 . .
C95 C94 C93 118.7(7) . .
C95 C94 H94 120.7 . .
N24 C95 C94 120.1(6) . .
N24 C95 C96 112.8(6) . .
C94 C95 C96 127.1(7) . .
O5 C96 N25 128.6(5) . .
O5 C96 C95 117.4(6) . .
N25 C96 C95 114.0(6) . .
N25 C97 H97A 109.1 . .
N25 C97 H97B 109.1 . .
N25 C97 C98 112.5(5) . .
H97A C97 H97B 107.8 . .
C98 C97 H97A 109.1 . .
C98 C97 H97B 109.1 . .
C99 C98 C97 119.4(6) . .
C99 C98 C103 117.7(6) . .
C103 C98 C97 122.9(6) . .
C98 C99 H99 119.2 . .
C98 C99 C100 121.5(6) . .
C100 C99 H99 119.2 . .
C99 C100 H100 120.3 . .
C101 C100 C99 119.4(6) . .
C101 C100 H100 120.3 . .
C100 C101 H101 119.8 . .
C102 C101 C100 120.5(6) . .
C102 C101 H101 119.8 . .
C101 C102 C103 119.3(5) . .
C101 C102 C104 120.9(5) . .
C103 C102 C104 119.7(5) . .
C98 C103 C102 121.5(6) . .
C98 C103 H103 119.2 . .
C102 C103 H103 119.2 . .
N26 C104 C102 111.1(5) . .
N26 C104 H10A 109.4 . .
N26 C104 H10B 109.4 . .
C102 C104 H10A 109.4 . .
C102 C104 H10B 109.4 . .
H10A C104 H10B 108.0 . .
O6 C105 N26 124.3(6) . .
O6 C105 C106 119.8(6) . .
N26 C105 C106 115.9(5) . .
N27 C106 C105 114.5(5) . .
N27 C106 C107 120.9(6) . .
C107 C106 C105 124.6(6) . .
C106 C107 H107 120.4 . .
C108 C107 C106 119.2(6) . .
C108 C107 H107 120.4 . .
C107 C108 H108 120.0 . .
C109 C108 C107 120.0(6) . .
C109 C108 H108 120.0 . .
C108 C109 H109 120.6 . .
C108 C109 C110 118.9(6) . .
C110 C109 H109 120.6 . .
N27 C110 C109 121.5(6) . .
N27 C110 C111 116.3(5) . .
C109 C110 C111 122.1(6) . .
N28 C111 C110 120.5(6) . .
N28 C111 C112 109.3(6) . .
C112 C111 C110 130.1(6) . .
N30 C112 C111 104.5(6) . .
N30 C112 H112 127.7 . .
C111 C112 H112 127.7 . .
N30 C113 H113 107.2 . .
N30 C113 C115 106.7(8) . .
C114 C113 N30 112.1(7) . .
C114 C113 H113 107.2 . .
C114 C113 C115 116.1(7) . .
C115 C113 H113 107.2 . .
C113 C114 H11A 109.5 . .
C113 C114 H11B 109.5 . .
C113 C114 H11C 109.5 . .
H11A C114 H11B 109.5 . .
H11A C114 H11C 109.5 . .
H11B C114 H11C 109.5 . .
C116 C115 C113 118.7(8) . .
C116 C115 C120 119.9(9) . .
C120 C115 C113 121.3(7) . .
C115 C116 H116 120.1 . .
C117 C116 C115 119.7(11) . .
C117 C116 H116 120.1 . .
C116 C117 H117 118.2 . .
C116 C117 C118 123.6(11) . .
C118 C117 H117 118.2 . .
C117 C118 H118 121.2 . .
C117 C118 C119 117.7(10) . .
C119 C118 H118 121.2 . .
C118 C119 H119 120.9 . .
C120 C119 C118 118.2(11) . .
C120 C119 H119 120.9 . .
C115 C120 H120 119.6 . .
C119 C120 C115 120.8(9) . .
C119 C120 H120 119.6 . .
C122 C121 H121 119.6 . .
C122 C121 C126 120.8(7) . .
C126 C121 H121 119.6 . .
C121 C122 H122 119.7 . .
C121 C122 C123 120.5(7) . .
C123 C122 H122 119.7 . .
C122 C123 H123 120.3 . .
C124 C123 C122 119.4(7) . .
C124 C123 H123 120.3 . .
C123 C124 H124 120.3 . .
C123 C124 C125 119.4(7) . .
C125 C124 H124 120.3 . .
C124 C125 H125 119.4 . .
C126 C125 C124 121.1(6) . .
C126 C125 H125 119.4 . .
C121 C126 C125 118.7(7) . .
C121 C126 C127 122.6(6) . .
C125 C126 C127 118.6(6) . .
N31 C127 C126 109.0(5) . .
N31 C127 H127 108.0 . .
N31 C127 C128 108.4(5) . .
C126 C127 H127 108.0 . .
C126 C127 C128 115.2(6) . .
C128 C127 H127 108.0 . .
C127 C128 H12A 109.5 . .
C127 C128 H12B 109.5 . .
C127 C128 H12C 109.5 . .
H12A C128 H12B 109.5 . .
H12A C128 H12C 109.5 . .
H12B C128 H12C 109.5 . .
N31 C129 H129 127.4 . .
N31 C129 C130 105.2(5) . .
C130 C129 H129 127.4 . .
N33 C130 C131 120.3(5) . .
C129 C130 N33 109.2(5) . .
C129 C130 C131 130.5(6) . .
N34 C131 C130 116.4(5) . .
N34 C131 C132 121.3(5) . .
C132 C131 C130 122.3(5) . .
C131 C132 H132 120.1 . .
C133 C132 C131 119.8(6) . .
C133 C132 H132 120.1 . .
C132 C133 H133 120.6 . .
C132 C133 C134 118.7(6) . .
C134 C133 H133 120.6 . .
C133 C134 H134 120.4 . .
C133 C134 C135 119.1(6) . .
C135 C134 H134 120.4 . .
N34 C135 C134 121.4(5) . .
N34 C135 C136 114.2(5) . .
C134 C135 C136 124.4(5) . .
O7 C136 N35 124.1(6) . .
O7 C136 C135 119.3(5) . .
N35 C136 C135 116.6(5) . .
N35 C137 H13A 109.3 . .
N35 C137 H13B 109.3 . .
N35 C137 C138 111.5(5) . .
H13A C137 H13B 108.0 . .
C138 C137 H13A 109.3 . .
C138 C137 H13B 109.3 . .
C139 C138 C137 122.2(6) . .
C139 C138 C143 118.4(6) . .
C143 C138 C137 119.4(5) . .
C138 C139 H139 119.7 . .
C138 C139 C140 120.5(6) . .
C140 C139 H139 119.7 . .
C139 C140 H140 119.3 . .
C141 C140 C139 121.4(7) . .
C141 C140 H140 119.3 . .
C140 C141 H141 120.2 . .
C140 C141 C142 119.5(6) . .
C142 C141 H141 120.2 . .
C141 C142 C144 120.1(6) . .
C143 C142 C141 119.5(6) . .
C143 C142 C144 120.4(6) . .
C138 C143 H143 119.6 . .
C142 C143 C138 120.7(6) . .
C142 C143 H143 119.6 . .
N36 C144 C142 112.0(5) . .
N36 C144 H14A 109.2 . .
N36 C144 H14B 109.2 . .
C142 C144 H14A 109.2 . .
C142 C144 H14B 109.2 . .
H14A C144 H14B 107.9 . .
O8 C145 N36 128.8(6) . .
O8 C145 C146 118.3(5) . .
N36 C145 C146 112.8(5) . .
N37 C146 C145 113.9(5) . .
N37 C146 C147 122.1(7) . .
C147 C146 C145 124.0(7) . .
C146 C147 H147 121.7 . .
C146 C147 C148 116.6(8) . .
C148 C147 H147 121.7 . .
C147 C148 H148 119.9 . .
C149 C148 C147 120.1(7) . .
C149 C148 H148 119.9 . .
C148 C149 H149 120.2 . .
C148 C149 C150 119.5(9) . .
C150 C149 H149 120.2 . .
N37 C150 C149 119.3(9) . .
N37 C150 C151 111.4(7) . .
C149 C150 C151 129.3(9) . .
N38 C151 C150 118.1(7) . .
N38 C151 C152 109.6(9) . .
C152 C151 C150 131.9(9) . .
N40 C152 C151 102.5(8) . .
N40 C152 H152 128.8 . .
C151 C152 H152 128.8 . .
N40 C153 H153 106.7 . .
N40 C153 C155 104.8(10) . .
C154 C153 N40 108.0(11) . .
C154 C153 H153 106.7 . .
C154 C153 C155 122.9(14) . .
C155 C153 H153 106.7 . .
C153 C154 H15A 109.5 . .
C153 C154 H15B 109.5 . .
C153 C154 H15C 109.5 . .
H15A C154 H15B 109.5 . .
H15A C154 H15C 109.5 . .
H15B C154 H15C 109.5 . .
C156 C155 C153 121.4(13) . .
C156 C155 C160 120.2(15) . .
C160 C155 C153 118.3(11) . .
C155 C156 H156 120.7 . .
C155 C156 C157 118.6(16) . .
C157 C156 H156 120.7 . .
C156 C157 H157 120.5 . .
C158 C157 C156 119.0(16) . .
C158 C157 H157 120.5 . .
C157 C158 H158 117.3 . .
C157 C158 C159 125(2) . .
C159 C158 H158 117.3 . .
C158 C159 H159 120.9 . .
C158 C159 C160 118.3(19) . .
C160 C159 H159 120.9 . .
C155 C160 C159 118.1(15) . .
C155 C160 H160 120.9 . .
C159 C160 H160 120.9 . .
F19 P3 F21 85.2(5) . .
F19 P3 F22 90.1(4) . .
F20 P3 F19 90.7(4) . .
F20 P3 F21 87.8(6) . .
F20 P3 F22 175.5(5) . .
F20 P3 F24 92.5(7) . .
F22 P3 F21 87.9(5) . .
F23 P3 F19 92.8(4) . .
F23 P3 F20 95.6(5) . .
F23 P3 F21 176.1(6) . .
F23 P3 F22 88.8(4) . .
F23 P3 F24 92.8(6) . .
F24 P3 F19 173.3(7) . .
F24 P3 F21 89.1(6) . .
F24 P3 F22 86.3(7) . .
F7 P2 F8 95.9(7) . .
F7 P2 F9 90.5(6) . .
F7 P2 F10 86.8(8) . .
F7 P2 F11 94.1(7) . .
F7 P2 F12 177.6(8) . .
F8 P2 F9 91.8(5) . .
F8 P2 F10 177.3(7) . .
F8 P2 F11 91.7(6) . .
F8 P2 F12 86.4(4) . .
F9 P2 F10 88.8(6) . .
F9 P2 F11 173.8(9) . .
F9 P2 F12 90.0(6) . .
F11 P2 F10 87.5(7) . .
F11 P2 F12 85.2(7) . .
F12 P2 F10 90.9(7) . .
F1 P1 F3 87.5(4) . .
F2 P1 F1 85.4(5) . .
F2 P1 F3 92.2(10) . .
F4 P1 F1 93.9(5) . .
F4 P1 F2 177.7(10) . .
F4 P1 F3 85.6(6) . .
F4 P1 F6 89.7(7) . .
F5 P1 F1 94.4(6) . .
F5 P1 F2 80.9(10) . .
F5 P1 F3 172.7(10) . .
F5 P1 F4 101.3(8) . .
F5 P1 F6 88.7(8) . .
F6 P1 F1 174.7(8) . .
F6 P1 F2 90.9(6) . .
F6 P1 F3 88.9(8) . .
F13 P4 F14 83.9(4) . .
F13 P4 F15 91.2(6) . .
F13 P4 F16 95.5(4) . .
F13 P4 F17 88.4(5) . .
F15 P4 F14 87.4(6) . .
F15 P4 F16 91.0(5) . .
F15 P4 F17 178.4(5) . .
F16 P4 F14 178.3(6) . .
F16 P4 F17 90.6(5) . .
F17 P4 F14 91.0(6) . .
F18 P4 F13 176.5(6) . .
F18 P4 F14 92.8(5) . .
F18 P4 F15 87.3(7) . .
F18 P4 F16 87.7(4) . .
F18 P4 F17 92.9(7) . .
C162 C161 H161 125.8 . .
C162 C161 C166 108(3) . .
C166 C161 H161 125.8 . .
C161 C162 H162 119.4 . .
C161 C162 C163 121(3) . .
C163 C162 H162 119.4 . .
C162 C163 H163 111.5 . .
C162 C163 C164 137(3) . .
C164 C163 H163 111.5 . .
C163 C164 H164 131.1 . .
C165 C164 C163 98(3) . .
C165 C164 H164 131.1 . .
C164 C165 H165 113.9 . .
C164 C165 C166 132(3) . .
C166 C165 H165 113.9 . .
C161 C166 C165 123(3) . .
C167 C166 C161 121(3) . .
C167 C166 C165 114(3) . .
C166 C167 H16A 109.5 . .
C166 C167 H16B 109.5 . .
C166 C167 H16C 109.5 . .
H16A C167 H16B 109.5 . .
H16A C167 H16C 109.5 . .
H16B C167 H16C 109.5 . .
C190 C189 H189 120.0 . .
C194 C189 H189 120.0 . .
C194 C189 C190 120.1(14) . .
C189 C190 H190 119.1 . .
C191 C190 C189 121.7(16) . .
C191 C190 H190 119.1 . .
C190 C191 H191 122.5 . .
C190 C191 C192 115(2) . .
C192 C191 H191 122.5 . .
C191 C192 H192 118.7 . .
C191 C192 C193 122.6(17) . .
C193 C192 H192 118.7 . .
C192 C193 H193 122.0 . .
C194 C193 C192 116(2) . .
C194 C193 H193 122.0 . .
C189 C194 C195 120.2(17) . .
C193 C194 C189 124(2) . .
C193 C194 C195 115(2) . .
C194 C195 H19A 109.5 . .
C194 C195 H19B 109.5 . .
C194 C195 H19C 109.5 . .
H19A C195 H19B 109.5 . .
H19A C195 H19C 109.5 . .
H19B C195 H19C 109.5 . .
C183 C182 H182 120.5 . .
C187 C182 H182 120.5 . .
C187 C182 C183 119.1(16) . .
C182 C183 H183 117.4 . .
C182 C183 C184 125.1(16) . .
C184 C183 H183 117.4 . .
C183 C184 H184 122.3 . .
C183 C184 C185 115.5(16) . .
C185 C184 H184 122.3 . .
C184 C185 H185 120.8 . .
C186 C185 C184 118.4(16) . .
C186 C185 H185 120.8 . .
C185 C186 H186 119.0 . .
C185 C186 C187 121.9(15) . .
C187 C186 H186 119.0 . .
C182 C187 C186 119.8(16) . .
C182 C187 C188 119.5(17) . .
C186 C187 C188 120.7(17) . .
C187 C188 H18A 109.5 . .
C187 C188 H18B 109.5 . .
C187 C188 H18C 109.5 . .
H18A C188 H18B 109.5 . .
H18A C188 H18C 109.5 . .
H18B C188 H18C 109.5 . .
C169 C168 H168 119.4 . .
C169 C168 C173 121(2) . .
C173 C168 H168 119.4 . .
C168 C169 H169 119.5 . .
C168 C169 C170 121(2) . .
C170 C169 H169 119.5 . .
C169 C170 H170 119.3 . .
C171 C170 C169 121(2) . .
C171 C170 H170 119.3 . .
C170 C171 H171 122.8 . .
C170 C171 C172 114(2) . .
C172 C171 H171 122.8 . .
C171 C172 H172 116.4 . .
C173 C172 C171 127(2) . .
C173 C172 H172 116.4 . .
C168 C173 C172 115(2) . .
C168 C173 C174 126(2) . .
C172 C173 C174 117(2) . .
C173 C174 H17C 109.5 . .
C173 C174 H17D 109.5 . .
C173 C174 H17E 109.5 . .
H17C C174 H17D 109.5 . .
H17C C174 H17E 109.5 . .
H17D C174 H17E 109.5 . .
C176 C175 H175 122.5 . .
C180 C175 H175 122.5 . .
C180 C175 C176 115.1(16) . .
C175 C176 H176 115.8 . .
C177 C176 C175 128.3(18) . .
C177 C176 H176 115.8 . .
C176 C177 H177 122.4 . .
C178 C177 C176 115.2(17) . .
C178 C177 H177 122.4 . .
C177 C178 H178 121.4 . .
C177 C178 C179 117.3(18) . .
C179 C178 H178 121.4 . .
C178 C179 H179 116.4 . .
C180 C179 C178 127.3(18) . .
C180 C179 H179 116.4 . .
C175 C180 C181 121.4(14) . .
C179 C180 C175 116.4(15) . .
C179 C180 C181 122.2(15) . .
C180 C181 H18D 109.5 . .
C180 C181 H18E 109.5 . .
C180 C181 H18F 109.5 . .
H18D C181 H18E 109.5 . .
H18D C181 H18F 109.5 . .
H18E C181 H18F 109.5 . .
C197 C196 H196 118.7 . .
C197 C196 C201 122.7(19) . .
C201 C196 H196 118.7 . .
C196 C197 H197 120.3 . .
C196 C197 C198 119(2) . .
C198 C197 H197 120.3 . .
C197 C198 H198 120.2 . .
C197 C198 C199 120(2) . .
C199 C198 H198 120.2 . .
C198 C199 H199 119.5 . .
C198 C199 C200 121(2) . .
C200 C199 H199 119.5 . .
C199 C200 H200 120.8 . .
C201 C200 C199 118(2) . .
C201 C200 H200 120.8 . .
C196 C201 C200 118.1(19) . .
C196 C201 C202 117.1(16) . .
C200 C201 C202 124.5(17) . .
C201 C202 H20A 109.5 . .
C201 C202 H20B 109.5 . .
C201 C202 H20C 109.5 . .
H20A C202 H20B 109.5 . .
H20A C202 H20C 109.5 . .
H20B C202 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 2.345(5) .
Cu1 N3 2.055(5) .
Cu1 N4 1.960(5) .
Cu1 N5 1.973(5) .
Cu1 N13 2.364(5) .
Cu1 N14 2.025(5) .
Cu2 O2 2.332(4) 2_556
Cu2 N7 2.046(4) 2_556
Cu2 N8 2.387(6) 2_556
Cu2 N16 1.999(5) .
Cu2 N17 1.959(5) .
Cu2 N18 2.083(5) .
O1 C16 1.251(8) .
O2 Cu2 2.332(4) 2_556
O2 C25 1.250(7) .
O3 C56 1.236(8) .
O4 C65 1.261(8) .
N1 N2 1.328(8) .
N1 C7 1.487(9) .
N1 C9 1.357(11) .
N2 N3 1.314(8) .
N3 C10 1.358(8) .
N4 C11 1.331(8) .
N4 C15 1.329(8) .
N5 C16 1.334(8) .
N5 C17 1.457(8) .
N6 H6 0.8800 .
N6 C24 1.469(8) .
N6 C25 1.302(8) .
N7 Cu2 2.046(4) 2_556
N7 C26 1.363(8) .
N7 C30 1.333(8) .
N8 Cu2 2.387(6) 2_556
N8 N9 1.294(9) .
N8 C31 1.365(8) .
N9 N10 1.341(9) .
N10 C32 1.366(9) .
N10 C34 1.485(12) .
N11 N12 1.353(8) .
N11 C47 1.488(9) .
N11 C49 1.354(8) .
N12 N13 1.302(8) .
N13 C50 1.351(8) .
N14 C51 1.335(8) .
N14 C55 1.352(8) .
N15 H15 0.8800 .
N15 C56 1.323(8) .
N15 C57 1.472(8) .
N16 C64 1.480(7) .
N16 C65 1.303(7) .
N17 C66 1.312(8) .
N17 C70 1.341(8) .
N18 N19 1.313(8) .
N18 C71 1.371(9) .
N19 N20 1.341(8) .
N20 C72 1.355(11) .
N20 C73 1.466(10) .
C1 H1 0.9500 .
C1 C2 1.439(18) .
C1 C6 1.375(15) .
C2 H2 0.9500 .
C2 C3 1.400(19) .
C3 H3 0.9500 .
C3 C4 1.41(2) .
C4 H4 0.9500 .
C4 C5 1.35(2) .
C5 H5 0.9500 .
C5 C6 1.391(15) .
C6 C7 1.507(15) .
C7 H7 1.0000 .
C7 C8 1.501(15) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9 0.9500 .
C9 C10 1.370(10) .
C10 C11 1.468(9) .
C11 C12 1.379(9) .
C12 H12 0.9500 .
C12 C13 1.370(11) .
C13 H13 0.9500 .
C13 C14 1.424(11) .
C14 H14 0.9500 .
C14 C15 1.361(9) .
C15 C16 1.518(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.501(10) .
C18 C19 1.413(9) .
C18 C23 1.390(10) .
C19 H19 0.9500 .
C19 C20 1.392(9) .
C20 C21 1.387(9) .
C20 C24 1.530(9) .
C21 H21 0.9500 .
C21 C22 1.375(11) .
C22 H22 0.9500 .
C22 C23 1.374(11) .
C23 H23 0.9500 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.509(8) .
C26 C27 1.372(9) .
C27 H27 0.9500 .
C27 C28 1.394(9) .
C28 H28 0.9500 .
C28 C29 1.370(9) .
C29 H29 0.9500 .
C29 C30 1.388(8) .
C30 C31 1.462(9) .
C31 C32 1.362(10) .
C32 H32 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C33 C34 1.40(2) .
C34 H34 1.0000 .
C34 C35 1.521(17) .
C35 C36 1.392(15) .
C35 C40 1.334(16) .
C36 H36 0.9500 .
C36 C37 1.410(11) .
C37 H37 0.9500 .
C37 C38 1.423(11) .
C38 H38 0.9500 .
C38 C39 1.411(12) .
C39 H39 0.9500 .
C39 C40 1.412(12) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C41 C42 1.389(11) .
C41 C46 1.381(10) .
C42 H42 0.9500 .
C42 C43 1.365(12) .
C43 H43 0.9500 .
C43 C44 1.412(14) .
C44 H44 0.9500 .
C44 C45 1.376(13) .
C45 H45 0.9500 .
C45 C46 1.379(11) .
C46 C47 1.511(9) .
C47 H47 1.0000 .
C47 C48 1.518(11) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49 0.9500 .
C49 C50 1.368(9) .
C50 C51 1.469(9) .
C51 C52 1.374(9) .
C52 H52 0.9500 .
C52 C53 1.395(9) .
C53 H53 0.9500 .
C53 C54 1.387(10) .
C54 H54 0.9500 .
C54 C55 1.377(9) .
C55 C56 1.530(8) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C57 C58 1.516(8) .
C58 C59 1.370(10) .
C58 C63 1.398(8) .
C59 H59 0.9500 .
C59 C60 1.406(11) .
C60 H60 0.9500 .
C60 C61 1.365(11) .
C61 H61 0.9500 .
C61 C62 1.381(9) .
C62 C63 1.414(8) .
C62 C64 1.497(9) .
C63 H63 0.9500 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.518(8) .
C66 C67 1.386(9) .
C67 H67 0.9500 .
C67 C68 1.393(11) .
C68 H68 0.9500 .
C68 C69 1.372(13) .
C69 H69 0.9500 .
C69 C70 1.402(9) .
C70 C71 1.453(11) .
C71 C72 1.367(10) .
C72 H72 0.9500 .
C73 H73 1.0000 .
C73 C74 1.520(13) .
C73 C75 1.522(15) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C76 1.348(19) .
C75 C80 1.35(2) .
C76 H76 0.9500 .
C76 C77 1.43(2) .
C77 H77 0.9500 .
C77 C78 1.26(2) .
C78 H78 0.9500 .
C78 C79 1.32(3) .
C79 H79 0.9500 .
C79 C80 1.42(2) .
C80 H80 0.9500 .
Cu3 O7 2.358(5) .
Cu3 N23 2.058(5) .
Cu3 N24 1.958(5) .
Cu3 N25 1.984(5) .
Cu3 N33 2.401(5) .
Cu3 N34 2.036(5) .
Cu4 O6 2.343(5) 2_656
Cu4 N27 2.034(5) 2_656
Cu4 N28 2.425(6) 2_656
Cu4 N36 2.003(5) .
Cu4 N37 1.965(5) .
Cu4 N38 2.098(6) .
O5 C96 1.259(8) .
O6 Cu4 2.343(5) 2_656
O6 C105 1.243(8) .
O7 C136 1.215(8) .
O8 C145 1.254(8) .
N21 N22 1.379(8) .
N21 C87 1.488(11) .
N21 C89 1.317(11) .
N22 N23 1.302(8) .
N23 C90 1.360(9) .
N24 C91 1.329(8) .
N24 C95 1.341(9) .
N25 C96 1.314(9) .
N25 C97 1.464(6) .
N26 H26 0.8800 .
N26 C104 1.450(8) .
N26 C105 1.329(8) .
N27 Cu4 2.034(5) 2_656
N27 C106 1.346(8) .
N27 C110 1.355(8) .
N28 Cu4 2.425(6) 2_656
N28 N29 1.329(9) .
N28 C111 1.357(8) .
N29 N30 1.353(9) .
N30 C112 1.363(9) .
N30 C113 1.495(11) .
N31 N32 1.365(7) .
N31 C127 1.482(8) .
N31 C129 1.344(8) .
N32 N33 1.315(7) .
N33 C130 1.355(8) .
N34 C131 1.338(8) .
N34 C135 1.348(8) .
N35 H35 0.8800 .
N35 C136 1.337(8) .
N35 C137 1.470(8) .
N36 C144 1.455(8) .
N36 C145 1.308(8) .
N37 C146 1.310(10) .
N37 C150 1.325(11) .
N38 N39 1.297(9) .
N38 C151 1.354(11) .
N39 N40 1.362(10) .
N40 C152 1.353(15) .
N40 C153 1.477(15) .
C81 H81 0.9500 .
C81 C82 1.41(2) .
C81 C86 1.360(18) .
C82 H82 0.9500 .
C82 C83 1.36(2) .
C83 H83 0.9500 .
C83 C84 1.42(2) .
C84 H84 0.9500 .
C84 C85 1.31(2) .
C85 H85 0.9500 .
C85 C86 1.352(17) .
C86 C87 1.529(18) .
C87 H87 1.0000 .
C87 C88 1.449(17) .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 H89 0.9500 .
C89 C90 1.372(10) .
C90 C91 1.460(11) .
C91 C92 1.381(10) .
C92 H92 0.9500 .
C92 C93 1.383(13) .
C93 H93 0.9500 .
C93 C94 1.407(11) .
C94 H94 0.9500 .
C94 C95 1.372(10) .
C95 C96 1.504(8) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C97 C98 1.477(9) .
C98 C99 1.391(9) .
C98 C103 1.393(8) .
C99 H99 0.9500 .
C99 C100 1.393(10) .
C100 H100 0.9500 .
C100 C101 1.385(10) .
C101 H101 0.9500 .
C101 C102 1.382(8) .
C102 C103 1.394(8) .
C102 C104 1.508(8) .
C103 H103 0.9500 .
C104 H10A 0.9900 .
C104 H10B 0.9900 .
C105 C106 1.501(9) .
C106 C107 1.389(8) .
C107 H107 0.9500 .
C107 C108 1.385(10) .
C108 H108 0.9500 .
C108 C109 1.361(10) .
C109 H109 0.9500 .
C109 C110 1.390(9) .
C110 C111 1.455(9) .
C111 C112 1.366(11) .
C112 H112 0.9500 .
C113 H113 1.0000 .
C113 C114 1.464(15) .
C113 C115 1.541(13) .
C114 H11A 0.9800 .
C114 H11B 0.9800 .
C114 H11C 0.9800 .
C115 C116 1.371(12) .
C115 C120 1.408(11) .
C116 H116 0.9500 .
C116 C117 1.312(17) .
C117 H117 0.9500 .
C117 C118 1.40(2) .
C118 H118 0.9500 .
C118 C119 1.43(2) .
C119 H119 0.9500 .
C119 C120 1.366(13) .
C120 H120 0.9500 .
C121 H121 0.9500 .
C121 C122 1.374(12) .
C121 C126 1.381(10) .
C122 H122 0.9500 .
C122 C123 1.403(13) .
C123 H123 0.9500 .
C123 C124 1.379(11) .
C124 H124 0.9500 .
C124 C125 1.397(10) .
C125 H125 0.9500 .
C125 C126 1.392(10) .
C126 C127 1.505(9) .
C127 H127 1.0000 .
C127 C128 1.522(10) .
C128 H12A 0.9800 .
C128 H12B 0.9800 .
C128 H12C 0.9800 .
C129 H129 0.9500 .
C129 C130 1.350(8) .
C130 C131 1.470(8) .
C131 C132 1.385(9) .
C132 H132 0.9500 .
C132 C133 1.378(9) .
C133 H133 0.9500 .
C133 C134 1.387(9) .
C134 H134 0.9500 .
C134 C135 1.388(9) .
C135 C136 1.525(8) .
C137 H13A 0.9900 .
C137 H13B 0.9900 .
C137 C138 1.485(8) .
C138 C139 1.379(9) .
C138 C143 1.414(9) .
C139 H139 0.9500 .
C139 C140 1.383(10) .
C140 H140 0.9500 .
C140 C141 1.375(11) .
C141 H141 0.9500 .
C141 C142 1.392(9) .
C142 C143 1.392(8) .
C142 C144 1.520(9) .
C143 H143 0.9500 .
C144 H14A 0.9900 .
C144 H14B 0.9900 .
C145 C146 1.515(9) .
C146 C147 1.387(9) .
C147 H147 0.9500 .
C147 C148 1.413(14) .
C148 H148 0.9500 .
C148 C149 1.352(17) .
C149 H149 0.9500 .
C149 C150 1.406(12) .
C150 C151 1.439(14) .
C151 C152 1.357(13) .
C152 H152 0.9500 .
C153 H153 1.0000 .
C153 C154 1.39(2) .
C153 C155 1.526(19) .
C154 H15A 0.9800 .
C154 H15B 0.9800 .
C154 H15C 0.9800 .
C155 C156 1.373(17) .
C155 C160 1.37(2) .
C156 H156 0.9500 .
C156 C157 1.47(2) .
C157 H157 0.9500 .
C157 C158 1.25(2) .
C158 H158 0.9500 .
C158 C159 1.35(2) .
C159 H159 0.9500 .
C159 C160 1.45(3) .
C160 H160 0.9500 .
P3 F19 1.587(6) .
P3 F20 1.539(7) .
P3 F21 1.640(8) .
P3 F22 1.593(8) .
P3 F23 1.533(7) .
P3 F24 1.546(9) .
P2 F7 1.523(10) .
P2 F8 1.563(7) .
P2 F9 1.569(7) .
P2 F10 1.603(11) .
P2 F11 1.583(9) .
P2 F12 1.600(10) .
P1 F1 1.561(6) .
P1 F2 1.552(10) .
P1 F3 1.577(10) .
P1 F4 1.538(7) .
P1 F5 1.467(9) .
P1 F6 1.549(8) .
P4 F13 1.541(6) .
P4 F14 1.583(8) .
P4 F15 1.557(7) .
P4 F16 1.563(7) .
P4 F17 1.565(7) .
P4 F18 1.540(7) .
C161 H161 0.9500 .
C161 C162 1.378(14) .
C161 C166 1.405(14) .
C162 H162 0.9500 .
C162 C163 1.379(14) .
C163 H163 0.9500 .
C163 C164 1.386(14) .
C164 H164 0.9500 .
C164 C165 1.381(14) .
C165 H165 0.9500 .
C165 C166 1.415(14) .
C166 C167 1.40(2) .
C167 H16A 0.9800 .
C167 H16B 0.9800 .
C167 H16C 0.9800 .
C189 H189 0.9500 .
C189 C190 1.43(2) .
C189 C194 1.34(2) .
C190 H190 0.9500 .
C190 C191 1.33(2) .
C191 H191 0.9500 .
C191 C192 1.44(3) .
C192 H192 0.9500 .
C192 C193 1.46(3) .
C193 H193 0.9500 .
C193 C194 1.29(2) .
C194 C195 1.56(3) .
C195 H19A 0.9800 .
C195 H19B 0.9800 .
C195 H19C 0.9800 .
C182 H182 0.9500 .
C182 C183 1.35(2) .
C182 C187 1.32(2) .
C183 H183 0.9500 .
C183 C184 1.38(2) .
C184 H184 0.9500 .
C184 C185 1.46(3) .
C185 H185 0.9500 .
C185 C186 1.34(3) .
C186 H186 0.9500 .
C186 C187 1.43(2) .
C187 C188 1.54(2) .
C188 H18A 0.9800 .
C188 H18B 0.9800 .
C188 H18C 0.9800 .
C168 H168 0.9500 .
C168 C169 1.381(14) .
C168 C173 1.388(14) .
C169 H169 0.9500 .
C169 C170 1.391(14) .
C170 H170 0.9500 .
C170 C171 1.385(14) .
C171 H171 0.9500 .
C171 C172 1.399(14) .
C172 H172 0.9500 .
C172 C173 1.391(14) .
C173 C174 1.45(2) .
C174 H17C 0.9800 .
C174 H17D 0.9800 .
C174 H17E 0.9800 .
C175 H175 0.9500 .
C175 C176 1.397(13) .
C175 C180 1.381(13) .
C176 H176 0.9500 .
C176 C177 1.376(13) .
C177 H177 0.9500 .
C177 C178 1.358(14) .
C178 H178 0.9500 .
C178 C179 1.383(13) .
C179 H179 0.9500 .
C179 C180 1.373(13) .
C180 C181 1.46(2) .
C181 H18D 0.9800 .
C181 H18E 0.9800 .
C181 H18F 0.9800 .
C196 H196 0.9500 .
C196 C197 1.282(13) .
C196 C201 1.307(13) .
C197 H197 0.9500 .
C197 C198 1.290(13) .
C198 H198 0.9500 .
C198 C199 1.305(13) .
C199 H199 0.9500 .
C199 C200 1.321(13) .
C200 H200 0.9500 .
C200 C201 1.317(13) .
C201 C202 1.47(3) .
C202 H20A 0.9800 .
C202 H20B 0.9800 .
C202 H20C 0.9800 .
