#------------------------------------------------------------------------------
#$Date: 2019-11-25 17:26:04 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/11/4131171.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_4131171
loop_
_publ_author_name
'Agnew, Douglas W.'
'Gembicky, Milan'
'Moore, Curtis E.'
'Rheingold, Arnold L.'
'Figueroa, Joshua S.'
_publ_section_title
;
 Robust, Transformable, and Crystalline Single-Node Organometallic
 Networks Constructed from Ditopic m-Terphenyl Isocyanides.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15138
_journal_page_last               15141
_journal_paper_doi               10.1021/jacs.6b10460
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C100 H95 Cu N4, F6 P, 3(C4 H8 O)'
_chemical_formula_sum            'C112 H119 Cu F6 N4 O3 P'
_chemical_formula_weight         1777.61
_chemical_name_common            Cu-ISOCN-1
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-10-04
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   30.4380(14)
_cell_length_b                   44.985(2)
_cell_length_c                   30.3992(14)
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.975
_cell_measurement_theta_min      2.831
_cell_volume                     41624(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            47645
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        59.037
_diffrn_reflns_theta_max         59.037
_diffrn_reflns_theta_min         2.277
_diffrn_source                   'Micro Focus Rotating Anode'
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.1523
_exptl_absorpt_correction_T_min  0.0623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1076 before and 0.0630 after correction.
The Ratio of minimum to maximum transmission is 0.4091.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             15056
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Flack x determined using 4649 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.284(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         14032
_refine_ls_number_restraints     614
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1845P)²+135.6550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2476
_refine_ls_wR_factor_ref         0.2708
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                11750
_reflns_number_total             14032
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b10460_si_002.cif
_cod_data_source_block           JFigCu157
_cod_original_cell_volume        41625(3)
_cod_database_code               4131171
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.534(4) 0.466(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 F2A-F3A
 2.056 with sigma of 0.02
 F5-F3
 2.05 with sigma of 0.02
 C97-C96
 1.5 with sigma of 0.02
 C8S-C7S = C6S-C7S = C6S-C5S
 1.55 with sigma of 0.01
 C11S-C12S
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
F6 \\sim F1 \\sim F2 \\sim F3 \\sim F5 \\sim F4 \\sim P1: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(O2S) \\sim Ueq, Uanis(C8S) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C66) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C60)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F5) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim
Ueq, Uanis(F6) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C03H) = Uanis(C96) = Uanis(C95)
5. Rigid body (RIGU) restrains
 P1A, F1A, F2A, F3A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3S, C9S, C10S, C11S, C12S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7S, C8S, O2S, C5S, C6S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1S, C1S, C2S, C3S, C4S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C91, C92, C93, C94, C95, C96, C97, C98, C03H
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 C16, C11, C10, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, C33, C39, C34, C35, C40, C36, C37, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C66, C61, C60, C59, C65, C58, C64, C63, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47, C46, C41, C42, C49, C43, C44, C45, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24, C20, C21, C19, C18, C17, C22, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8S, C5S, C6S, C7S, O2S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: P1(0.5) F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) P1A(0.5)
 F1A(0.5) F2A(0.5) F3A(0.5) F4A(0.5) F5A(0.5) F6A(0.5)
 Fixed X: H97A(0.55576) H97B(0.546169) H97C(0.59372)
 Fixed Y: H97A(0.052509) H97B(0.021211) H97C(0.02797)
 Fixed Z: H97A(0.39841) H97B(0.37533) H97C(0.39544)
7.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C9S(H9SA,
 H9SB), C10S(H10A,H10B), C11S(H11A,H11B), C12S(H12A,H12B), C7S(H7SA,H7SB),
 C8S(H8SA,H8SB), C5S(H5SA,H5SB), C6S(H6SA,H6SB)
7.b Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C69(H69A,H69B,H69C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C88(H88A,
 H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C98(H98A,H98B,H98C)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C12(H12), C19(H19), C21(H21), C27(H27), C34(H34),
 C36(H36), C45(H45), C43(H43), C54(H54), C56(H56), C60(H60), C62(H62), C70(H70),
  C72(H72), C77(H77), C81(H81), C84(H84), C86(H86), C94(H94), C03H(H03H)
7.d Fitted hexagon refined as free rotating group:
 C46(C45,C44,C43,C42,C41), C91(C92,C94,C95,C03H,C96)
7.e Idealised Me refined as rotating group:
 C93(H93A,H93B,H93C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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 0.49870(5) 0.25012(5) 0.61646(11) 0.0427(4) Uani 1 1 d . . .
N1 N 0.2664(4) 0.4530(3) 0.4384(5) 0.060(3) Uani 1 1 d . . .
N2 N 0.4181(4) 0.2897(3) 0.5944(4) 0.057(3) Uani 1 1 d . . .
N3 N 0.5229(5) 0.2112(3) 0.5354(5) 0.072(4) Uani 1 1 d . . .
N4 N 0.6811(5) 0.0493(3) 0.3857(4) 0.072(4) Uani 1 1 d . . .
C1 C 0.2576(5) 0.4710(4) 0.4154(6) 0.051(4) Uani 1 1 d . . .
C2 C 0.2861(5) 0.4289(3) 0.4630(5) 0.057(4) Uani 1 1 d . . .
C3 C 0.3287(4) 0.4197(3) 0.4491(6) 0.054(4) Uani 1 1 d . . .
C4 C 0.3474(4) 0.3970(3) 0.4701(5) 0.054(4) Uani 1 1 d . . .
H4 H 0.3758 0.3906 0.4610 0.065 Uiso 1 1 calc R . .
C5 C 0.3274(5) 0.3824(3) 0.5041(5) 0.060(4) Uani 1 1 d . . .
C6 C 0.2847(5) 0.3911(4) 0.5167(6) 0.065(4) Uani 1 1 d . . .
H6 H 0.2700 0.3801 0.5390 0.077 Uiso 1 1 calc R . .
C7 C 0.2641(5) 0.4145(3) 0.4980(6) 0.062(4) Uani 1 1 d . . .
C8 C 0.2213(5) 0.4258(3) 0.5155(6) 0.062(4) Uani 1 1 d . . .
C9 C 0.2234(5) 0.4481(4) 0.5496(7) 0.075(5) Uani 1 1 d . . .
C10 C 0.1814(7) 0.4572(5) 0.5699(8) 0.100(6) Uani 1 1 d . U .
H10 H 0.1814 0.4713 0.5931 0.119 Uiso 1 1 calc R . .
C11 C 0.1437(6) 0.4458(5) 0.5560(6) 0.087(5) Uani 1 1 d . U .
C12 C 0.1416(6) 0.4215(5) 0.5253(6) 0.091(5) Uani 1 1 d . U .
H12 H 0.1147 0.4124 0.5171 0.110 Uiso 1 1 calc R . .
C13 C 0.1843(5) 0.4119(5) 0.5075(6) 0.079(5) Uani 1 1 d . . .
C14 C 0.1798(5) 0.3845(4) 0.4784(7) 0.084(5) Uani 1 1 d . . .
H14A H 0.1489 0.3782 0.4776 0.126 Uiso 1 1 calc R . .
H14B H 0.1896 0.3893 0.4485 0.126 Uiso 1 1 calc R . .
H14C H 0.1978 0.3684 0.4902 0.126 Uiso 1 1 calc R . .
C15 C 0.2668(7) 0.4607(4) 0.5647(7) 0.082(5) Uani 1 1 d . . .
H15A H 0.2617 0.4754 0.5879 0.122 Uiso 1 1 calc R . .
H15B H 0.2853 0.4447 0.5761 0.122 Uiso 1 1 calc R . .
H15C H 0.2816 0.4703 0.5398 0.122 Uiso 1 1 calc R . .
C16 C 0.0984(10) 0.4559(8) 0.5746(12) 0.145(11) Uani 1 1 d . U .
H16A H 0.0749 0.4448 0.5600 0.217 Uiso 1 1 calc R . .
H16B H 0.0975 0.4521 0.6064 0.217 Uiso 1 1 calc R . .
H16C H 0.0945 0.4772 0.5692 0.217 Uiso 1 1 calc R . .
C17 C 0.3508(5) 0.4345(3) 0.4102(6) 0.056(3) Uani 1 1 d . U .
C18 C 0.3604(5) 0.4159(3) 0.3724(6) 0.065(3) Uani 1 1 d . U .
C19 C 0.3849(6) 0.4281(4) 0.3385(6) 0.077(4) Uani 1 1 d . U .
H19 H 0.3942 0.4156 0.3151 0.093 Uiso 1 1 calc R . .
C20 C 0.3966(6) 0.4589(4) 0.3373(6) 0.072(4) Uani 1 1 d . U .
C21 C 0.3905(5) 0.4736(3) 0.3744(6) 0.057(3) Uani 1 1 d . U .
H21 H 0.4013 0.4933 0.3761 0.068 Uiso 1 1 calc R . .
C22 C 0.3687(5) 0.4618(3) 0.4117(6) 0.064(3) Uani 1 1 d . U .
C23 C 0.3628(6) 0.4820(4) 0.4521(7) 0.080(4) Uani 1 1 d . U .
H23A H 0.3781 0.5009 0.4472 0.120 Uiso 1 1 calc R . .
H23B H 0.3314 0.4858 0.4568 0.120 Uiso 1 1 calc R . .
H23C H 0.3751 0.4722 0.4781 0.120 Uiso 1 1 calc R . .
C24 C 0.4148(10) 0.4721(7) 0.2977(9) 0.117(8) Uani 1 1 d . U .
H24A H 0.4163 0.4570 0.2745 0.175 Uiso 1 1 calc R . .
H24B H 0.3960 0.4885 0.2881 0.175 Uiso 1 1 calc R . .
H24C H 0.4444 0.4796 0.3039 0.175 Uiso 1 1 calc R . .
C25 C 0.3449(6) 0.3839(3) 0.3699(6) 0.075(4) Uani 1 1 d . U .
H25A H 0.3282 0.3790 0.3965 0.112 Uiso 1 1 calc R . .
H25B H 0.3262 0.3813 0.3440 0.112 Uiso 1 1 calc R . .
H25C H 0.3704 0.3707 0.3676 0.112 Uiso 1 1 calc R . .
C26 C 0.3491(4) 0.3570(3) 0.5276(5) 0.056(4) Uani 1 1 d . . .
C27 C 0.3876(5) 0.3443(3) 0.5101(6) 0.063(4) Uani 1 1 d . . .
H27 H 0.3982 0.3508 0.4824 0.075 Uiso 1 1 calc R . .
C28 C 0.4099(6) 0.3227(3) 0.5330(6) 0.063(4) Uani 1 1 d . . .
C29 C 0.3935(5) 0.3116(3) 0.5721(6) 0.059(4) Uani 1 1 d . . .
C30 C 0.3546(5) 0.3231(3) 0.5908(5) 0.054(4) Uani 1 1 d . . .
C31 C 0.3347(4) 0.3460(3) 0.5682(5) 0.057(4) Uani 1 1 d . . .
C32 C 0.3376(5) 0.3132(4) 0.6342(6) 0.071(4) Uani 1 1 d . U .
C33 C 0.3586(8) 0.3211(5) 0.6713(8) 0.100(6) Uani 1 1 d . U .
C34 C 0.3431(10) 0.3139(6) 0.7132(9) 0.119(7) Uani 1 1 d . U .
H34 H 0.3596 0.3193 0.7385 0.143 Uiso 1 1 calc R . .
C35 C 0.3066(9) 0.3000(5) 0.7172(9) 0.100(5) Uani 1 1 d . U .
C36 C 0.2832(9) 0.2919(5) 0.6797(9) 0.102(5) Uani 1 1 d . U .
H36 H 0.2569 0.2808 0.6835 0.122 Uiso 1 1 calc R . .
C37 C 0.2965(6) 0.2994(5) 0.6352(8) 0.088(5) Uani 1 1 d . U .
C38 C 0.2698(6) 0.2926(4) 0.5978(8) 0.087(5) Uani 1 1 d . U .
H38A H 0.2426 0.2829 0.6075 0.131 Uiso 1 1 calc R . .
H38B H 0.2627 0.3109 0.5820 0.131 Uiso 1 1 calc R . .
H38C H 0.2859 0.2791 0.5782 0.131 Uiso 1 1 calc R . .
C39 C 0.4025(8) 0.3398(6) 0.6691(9) 0.117(7) Uani 1 1 d . U .
H39A H 0.4132 0.3435 0.6990 0.175 Uiso 1 1 calc R . .
H39B H 0.4247 0.3286 0.6526 0.175 Uiso 1 1 calc R . .
H39C H 0.3968 0.3588 0.6543 0.175 Uiso 1 1 calc R . .
C40 C 0.2896(10) 0.2900(7) 0.7641(9) 0.124(8) Uani 1 1 d . U .
H40A H 0.2614 0.2797 0.7610 0.186 Uiso 1 1 calc R . .
H40B H 0.3111 0.2765 0.7775 0.186 Uiso 1 1 calc R . .
H40C H 0.2859 0.3075 0.7829 0.186 Uiso 1 1 calc R . .
C46 C 0.4500(3) 0.2889(3) 0.4807(4) 0.080(5) Uani 1 1 d . U .
C45 C 0.4888(4) 0.2767(3) 0.4646(4) 0.089(5) Uani 1 1 d G U .
H45 H 0.4878 0.2624 0.4416 0.107 Uiso 1 1 calc R . .
C44 C 0.5289(3) 0.2853(3) 0.4822(5) 0.082(5) Uani 1 1 d G U .
C43 C 0.5304(3) 0.3062(3) 0.5158(5) 0.079(4) Uani 1 1 d G U .
H43 H 0.5578 0.3122 0.5279 0.094 Uiso 1 1 calc R . .
C42 C 0.4916(3) 0.3185(2) 0.5319(4) 0.082(4) Uani 1 1 d G U .
C41 C 0.4515(3) 0.3098(2) 0.5144(4) 0.063(4) Uani 1 1 d G U .
C47 C 0.4058(6) 0.2793(5) 0.4589(9) 0.108(7) Uani 1 1 d . U .
H47A H 0.3813 0.2895 0.4734 0.161 Uiso 1 1 calc R . .
H47B H 0.4062 0.2845 0.4276 0.161 Uiso 1 1 calc R . .
H47C H 0.4020 0.2577 0.4621 0.161 Uiso 1 1 calc R . .
C48 C 0.5710(8) 0.2711(6) 0.4615(11) 0.123(10) Uani 1 1 d . U .
H48A H 0.5624 0.2570 0.4384 0.185 Uiso 1 1 calc R . .
H48B H 0.5895 0.2867 0.4487 0.185 Uiso 1 1 calc R . .
H48C H 0.5876 0.2606 0.4844 0.185 Uiso 1 1 calc R . .
C49 C 0.4927(6) 0.3396(4) 0.5691(8) 0.086(5) Uani 1 1 d . U .
H49A H 0.4626 0.3460 0.5761 0.129 Uiso 1 1 calc R . .
H49B H 0.5057 0.3299 0.5949 0.129 Uiso 1 1 calc R . .
H49C H 0.5103 0.3570 0.5610 0.129 Uiso 1 1 calc R . .
C50 C 0.4455(6) 0.2738(4) 0.6058(6) 0.061(4) Uani 1 1 d . . .
C51 C 0.5120(5) 0.2274(4) 0.5635(6) 0.061(4) Uani 1 1 d . . .
C52 C 0.5443(5) 0.1883(3) 0.5120(6) 0.064(4) Uani 1 1 d . . .
C53 C 0.5850(7) 0.1789(4) 0.5302(6) 0.075(5) Uani 1 1 d . . .
C54 C 0.6062(7) 0.1568(4) 0.5069(6) 0.082(6) Uani 1 1 d . . .
H54 H 0.6336 0.1499 0.5178 0.099 Uiso 1 1 calc R . .
C55 C 0.5902(6) 0.1441(4) 0.4687(6) 0.074(5) Uani 1 1 d . . .
C56 C 0.5501(6) 0.1549(4) 0.4511(6) 0.070(4) Uani 1 1 d . . .
H56 H 0.5383 0.1468 0.4248 0.084 Uiso 1 1 calc R . .
C57 C 0.5284(6) 0.1775(3) 0.4729(5) 0.064(4) Uani 1 1 d . . .
C58 C 0.4849(6) 0.1880(4) 0.4541(6) 0.070(4) Uani 1 1 d . U .
C59 C 0.4808(6) 0.2019(4) 0.4151(7) 0.074(4) Uani 1 1 d . U .
C60 C 0.4396(8) 0.2108(5) 0.3990(9) 0.099(5) Uani 1 1 d . U .
H60 H 0.4378 0.2226 0.3731 0.119 Uiso 1 1 calc R . .
C61 C 0.4018(7) 0.2025(5) 0.4205(9) 0.099(5) Uani 1 1 d . U .
C62 C 0.4052(6) 0.1863(5) 0.4584(9) 0.095(5) Uani 1 1 d . U .
H62 H 0.3790 0.1805 0.4731 0.114 Uiso 1 1 calc R . .
C63 C 0.4441(6) 0.1783(4) 0.4759(7) 0.079(4) Uani 1 1 d . U .
C64 C 0.4461(8) 0.1585(7) 0.5143(11) 0.138(10) Uani 1 1 d . U .
H64A H 0.4769 0.1551 0.5224 0.207 Uiso 1 1 calc R . .
H64B H 0.4306 0.1677 0.5390 0.207 Uiso 1 1 calc R . .
H64C H 0.4322 0.1395 0.5070 0.207 Uiso 1 1 calc R . .
C65 C 0.5224(8) 0.2100(6) 0.3902(9) 0.116(8) Uani 1 1 d . U .
H65A H 0.5145 0.2199 0.3626 0.174 Uiso 1 1 calc R . .
H65B H 0.5403 0.2234 0.4081 0.174 Uiso 1 1 calc R . .
H65C H 0.5391 0.1919 0.3837 0.174 Uiso 1 1 calc R . .
C66 C 0.3627(11) 0.2114(9) 0.3926(14) 0.172(13) Uani 1 1 d . U .
H66A H 0.3729 0.2231 0.3674 0.257 Uiso 1 1 calc R . .
H66B H 0.3477 0.1935 0.3820 0.257 Uiso 1 1 calc R . .
H66C H 0.3423 0.2232 0.4103 0.257 Uiso 1 1 calc R . .
C67 C 0.6047(6) 0.1904(4) 0.5729(6) 0.068(5) Uani 1 1 d . . .
C68 C 0.5842(6) 0.1822(3) 0.6104(6) 0.073(5) Uani 1 1 d . . .
C69 C 0.5445(8) 0.1610(4) 0.6124(7) 0.095(6) Uani 1 1 d . . .
H69A H 0.5354 0.1584 0.6431 0.143 Uiso 1 1 calc R . .
H69B H 0.5201 0.1695 0.5955 0.143 Uiso 1 1 calc R . .
H69C H 0.5527 0.1417 0.5999 0.143 Uiso 1 1 calc R . .
C70 C 0.6031(6) 0.1915(5) 0.6501(7) 0.085(5) Uani 1 1 d . . .
H70 H 0.5892 0.1865 0.6771 0.102 Uiso 1 1 calc R . .
C71 C 0.6434(9) 0.2085(5) 0.6511(8) 0.092(6) Uani 1 1 d . . .
C72 C 0.6548(12) 0.2178(6) 0.6147(9) 0.133(11) Uani 1 1 d . . .
H72 H 0.6741 0.2344 0.6145 0.160 Uiso 1 1 calc R . .
C73 C 0.6421(8) 0.2062(4) 0.5728(8) 0.095(6) Uani 1 1 d . . .
C74 C 0.6645(8) 0.2158(5) 0.5294(9) 0.116(8) Uani 1 1 d . . .
H74A H 0.6912 0.2271 0.5361 0.174 Uiso 1 1 calc R . .
H74B H 0.6721 0.1982 0.5122 0.174 Uiso 1 1 calc R . .
H74C H 0.6443 0.2283 0.5125 0.174 Uiso 1 1 calc R . .
C75 C 0.6683(13) 0.2168(7) 0.6897(11) 0.146(13) Uani 1 1 d . . .
H75A H 0.6551 0.2077 0.7158 0.220 Uiso 1 1 calc R . .
H75B H 0.6987 0.2099 0.6865 0.220 Uiso 1 1 calc R . .
H75C H 0.6681 0.2385 0.6929 0.220 Uiso 1 1 calc R . .
C76 C 0.6133(6) 0.1200(4) 0.4452(6) 0.073(4) Uani 1 1 d . . .
C77 C 0.6056(8) 0.1114(5) 0.4051(7) 0.104(7) Uani 1 1 d . . .
H77 H 0.5835 0.1220 0.3894 0.125 Uiso 1 1 calc R . .
C78 C 0.6262(7) 0.0888(4) 0.3831(6) 0.091(6) Uani 1 1 d . . .
C79 C 0.6604(6) 0.0735(4) 0.4050(6) 0.070(5) Uani 1 1 d . . .
C80 C 0.6716(6) 0.0818(3) 0.4478(7) 0.065(4) Uani 1 1 d . . .
C81 C 0.6465(7) 0.1041(4) 0.4688(7) 0.077(5) Uani 1 1 d . . .
H81 H 0.6518 0.1085 0.4989 0.093 Uiso 1 1 calc R . .
C82 C 0.7081(6) 0.0686(3) 0.4721(6) 0.060(4) Uani 1 1 d . . .
C83 C 0.7079(5) 0.0397(4) 0.4855(7) 0.079(5) Uani 1 1 d . . .
C84 C 0.7428(7) 0.0304(7) 0.5133(10) 0.119(10) Uani 1 1 d . . .
H84 H 0.7392 0.0128 0.5303 0.142 Uiso 1 1 calc R . .
C85 C 0.7809(7) 0.0455(6) 0.5165(7) 0.091(6) Uani 1 1 d . . .
C86 C 0.7807(7) 0.0736(5) 0.5040(7) 0.081(5) Uani 1 1 d . . .
H86 H 0.8055 0.0855 0.5111 0.097 Uiso 1 1 calc R . .
C87 C 0.7466(6) 0.0867(4) 0.4810(7) 0.081(6) Uani 1 1 d . . .
C88 C 0.7501(5) 0.1174(5) 0.4646(8) 0.089(6) Uani 1 1 d . . .
H88A H 0.7230 0.1228 0.4492 0.133 Uiso 1 1 calc R . .
H88B H 0.7548 0.1309 0.4894 0.133 Uiso 1 1 calc R . .
H88C H 0.7750 0.1188 0.4442 0.133 Uiso 1 1 calc R . .
C89 C 0.6697(6) 0.0188(4) 0.4801(6) 0.073(4) Uani 1 1 d . . .
H89A H 0.6774 -0.0007 0.4922 0.110 Uiso 1 1 calc R . .
H89B H 0.6441 0.0268 0.4957 0.110 Uiso 1 1 calc R . .
H89C H 0.6627 0.0168 0.4487 0.110 Uiso 1 1 calc R . .
C90 C 0.8242(7) 0.0317(5) 0.5387(7) 0.088(6) Uani 1 1 d . . .
H90A H 0.8189 0.0108 0.5460 0.132 Uiso 1 1 calc R . .
H90B H 0.8488 0.0331 0.5180 0.132 Uiso 1 1 calc R . .
H90C H 0.8313 0.0428 0.5655 0.132 Uiso 1 1 calc R . .
C91 C 0.6071(7) 0.0782(5) 0.3398(5) 0.132(6) Uani 1 1 d . U .
C92 C 0.6167(6) 0.0919(4) 0.3000(6) 0.140(7) Uani 1 1 d G U .
C94 C 0.5971(8) 0.0819(5) 0.2614(5) 0.155(8) Uani 1 1 d G U .
H94 H 0.6037 0.0913 0.2342 0.186 Uiso 1 1 calc R . .
C95 C 0.5679(8) 0.0582(5) 0.2627(6) 0.170(7) Uani 1 1 d G U .
C03H C 0.5583(8) 0.0445(5) 0.3025(8) 0.170(7) Uani 1 1 d G U .
H03H H 0.5383 0.0282 0.3034 0.203 Uiso 1 1 calc R . .
C96 C 0.5779(8) 0.0545(5) 0.3410(6) 0.170(7) Uani 1 1 d DG U .
C93 C 0.6448(9) 0.1185(6) 0.3015(8) 0.136(7) Uani 1 1 d . U .
H93A H 0.6381 0.1313 0.2763 0.204 Uiso 1 1 calc GR . .
H93B H 0.6757 0.1125 0.3003 0.204 Uiso 1 1 calc GR . .
H93C H 0.6393 0.1294 0.3289 0.204 Uiso 1 1 calc GR . .
C97 C 0.5674(14) 0.0376(8) 0.3809(9) 0.178(11) Uani 1 1 d D U .
H97A H 0.5558 0.0525 0.3984 0.268 Uiso 1 1 d R . .
H97B H 0.5462 0.0212 0.3753 0.268 Uiso 1 1 d R . .
H97C H 0.5937 0.0280 0.3954 0.268 Uiso 1 1 d R . .
C98 C 0.5471(14) 0.0491(9) 0.2176(12) 0.183(12) Uani 1 1 d . U .
H98A H 0.5271 0.0322 0.2221 0.275 Uiso 1 1 calc R . .
H98B H 0.5307 0.0659 0.2055 0.275 Uiso 1 1 calc R . .
H98C H 0.5704 0.0433 0.1971 0.275 Uiso 1 1 calc R . .
C99 C 0.7050(6) 0.0297(4) 0.3774(5) 0.065(4) Uani 1 1 d . . .
P1 P 0.2687(4) 0.3060(3) 0.4475(4) 0.098(3) Uani 0.5 1 d . U P
F1 F 0.2708(10) 0.2914(8) 0.4050(11) 0.157(14) Uani 0.5 1 d . U P
F2 F 0.2271(11) 0.2846(7) 0.4571(10) 0.137(10) Uani 0.5 1 d . U P
F3 F 0.2470(9) 0.3326(9) 0.4228(11) 0.150(12) Uani 0.5 1 d D U P
F4 F 0.2566(6) 0.3237(5) 0.4857(8) 0.085(6) Uani 0.5 1 d . U P
F5 F 0.3105(7) 0.3236(4) 0.4339(8) 0.100(7) Uani 0.5 1 d D U P
F6 F 0.2861(12) 0.2830(6) 0.4709(13) 0.148(11) Uani 0.5 1 d . U P
P1A P 0.6729(6) 0.1978(5) 0.3867(8) 0.163(6) Uani 0.5 1 d . U P
F1A F 0.6378(9) 0.1796(9) 0.3725(12) 0.145(8) Uani 0.5 1 d . U P
F2A F 0.6443(11) 0.2174(10) 0.4063(12) 0.169(9) Uani 0.5 1 d D U P
F3A F 0.6667(12) 0.2160(10) 0.3428(12) 0.179(9) Uani 0.5 1 d D U P
F4A F 0.7095(13) 0.2200(10) 0.3947(16) 0.180(10) Uani 0.5 1 d . U P
F5A F 0.6810(9) 0.1789(9) 0.4255(14) 0.152(8) Uani 0.5 1 d . U P
F6A F 0.7031(11) 0.1757(9) 0.3669(17) 0.179(9) Uani 0.5 1 d . U P
O1S O 0.4418(6) 0.3718(6) 0.4225(8) 0.140(6) Uani 1 1 d . U .
C1S C 0.4741(10) 0.3864(9) 0.4444(15) 0.188(15) Uani 1 1 d . U .
H1SA H 0.4690 0.3854 0.4765 0.225 Uiso 1 1 calc R . .
H1SB H 0.4747 0.4076 0.4355 0.225 Uiso 1 1 calc R . .
C2S C 0.5197(8) 0.3705(5) 0.4318(9) 0.118(6) Uani 1 1 d . U .
H2SA H 0.5436 0.3853 0.4285 0.142 Uiso 1 1 calc R . .
H2SB H 0.5283 0.3558 0.4545 0.142 Uiso 1 1 calc R . .
C3S C 0.5097(9) 0.3550(7) 0.3874(11) 0.138(10) Uani 1 1 d . U .
H3SA H 0.5265 0.3641 0.3630 0.166 Uiso 1 1 calc R . .
H3SB H 0.5164 0.3335 0.3887 0.166 Uiso 1 1 calc R . .
C4S C 0.4657(9) 0.3599(6) 0.3828(11) 0.130(8) Uani 1 1 d . U .
H4SA H 0.4517 0.3410 0.3741 0.156 Uiso 1 1 calc R . .
H4SB H 0.4615 0.3742 0.3583 0.156 Uiso 1 1 calc R . .
O3S O 0.5226(18) 0.0448(9) 0.5039(14) 0.30(2) Uani 1 1 d . U .
C9S C 0.4979(19) 0.0761(11) 0.5018(15) 0.23(2) Uani 1 1 d . U .
H9SA H 0.5045 0.0868 0.4740 0.276 Uiso 1 1 calc R . .
H9SB H 0.4657 0.0737 0.5048 0.276 Uiso 1 1 calc R . .
C10S C 0.5176(17) 0.0919(9) 0.5414(14) 0.212(17) Uani 1 1 d . U .
H10A H 0.5296 0.1114 0.5324 0.254 Uiso 1 1 calc R . .
H10B H 0.4948 0.0952 0.5640 0.254 Uiso 1 1 calc R . .
C11S C 0.5521(17) 0.0736(8) 0.5589(15) 0.219(18) Uani 1 1 d D U .
H11A H 0.5560 0.0772 0.5908 0.263 Uiso 1 1 calc R . .
H11B H 0.5802 0.0774 0.5437 0.263 Uiso 1 1 calc R . .
C12S C 0.5364(19) 0.0415(8) 0.5506(16) 0.214(18) Uani 1 1 d D U .
H12A H 0.5605 0.0269 0.5540 0.257 Uiso 1 1 calc R . .
H12B H 0.5116 0.0360 0.5699 0.257 Uiso 1 1 calc R . .
C7S C 0.4837(11) 0.1020(11) 0.3762(9) 0.187(15) Uani 1 1 d D U .
H7SA H 0.5090 0.1088 0.3940 0.224 Uiso 1 1 calc R . .
H7SB H 0.4823 0.0801 0.3772 0.224 Uiso 1 1 calc R . .
C8S C 0.4878(12) 0.1129(14) 0.3286(11) 0.23(2) Uani 1 1 d D U .
H8SA H 0.5082 0.1300 0.3271 0.277 Uiso 1 1 calc R . .
H8SB H 0.4993 0.0968 0.3097 0.277 Uiso 1 1 calc R . .
O2S O 0.4453(6) 0.1217(6) 0.3139(7) 0.125(5) Uani 1 1 d . U .
C5S C 0.4232(9) 0.1307(6) 0.3512(8) 0.124(7) Uani 1 1 d D U .
H5SA H 0.3916 0.1259 0.3480 0.149 Uiso 1 1 calc R . .
H5SB H 0.4258 0.1525 0.3543 0.149 Uiso 1 1 calc R . .
C6S C 0.4408(9) 0.1157(8) 0.3933(9) 0.152(9) Uani 1 1 d D U .
H6SA H 0.4464 0.1305 0.4169 0.182 Uiso 1 1 calc R . .
H6SB H 0.4204 0.1003 0.4044 0.182 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
C50 Cu1 C1 113.5(7) . 16_545
C50 Cu1 C99 104.6(8) . 4_655
C51 Cu1 C1 107.0(7) . 16_545
C51 Cu1 C50 108.6(8) . .
C51 Cu1 C99 110.2(8) . 4_655
C99 Cu1 C1 112.9(7) 4_655 16_545
C1 N1 C2 168.3(16) . .
C50 N2 C29 164.3(15) . .
C51 N3 C52 162.4(17) . .
C99 N4 C79 164.7(18) . .
N1 C1 Cu1 168.4(14) . 12_554
C3 C2 N1 116.1(14) . .
C7 C2 N1 122.6(13) . .
C7 C2 C3 121.3(13) . .
C2 C3 C17 120.5(12) . .
C4 C3 C2 118.0(15) . .
C4 C3 C17 121.3(13) . .
C3 C4 H4 118.7 . .
C3 C4 C5 122.6(13) . .
C5 C4 H4 118.7 . .
C4 C5 C6 119.0(13) . .
C4 C5 C26 122.0(13) . .
C6 C5 C26 119.1(15) . .
C5 C6 H6 119.1 . .
C7 C6 C5 121.9(14) . .
C7 C6 H6 119.1 . .
C2 C7 C8 121.5(12) . .
C6 C7 C2 117.2(13) . .
C6 C7 C8 121.3(14) . .
C9 C8 C7 117.0(15) . .
C13 C8 C7 121.2(16) . .
C13 C8 C9 120.2(13) . .
C8 C9 C10 117.0(18) . .
C8 C9 C15 121.2(14) . .
C10 C9 C15 122(2) . .
C9 C10 H10 119.7 . .
C11 C10 C9 121(2) . .
C11 C10 H10 119.7 . .
C10 C11 C12 122.7(16) . .
C10 C11 C16 122(2) . .
C12 C11 C16 115(2) . .
C11 C12 H12 122.5 . .
C11 C12 C13 115.0(18) . .
C13 C12 H12 122.5 . .
C8 C13 C12 123.3(18) . .
C8 C13 C14 125.0(14) . .
C12 C13 C14 111.8(16) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C9 C15 H15A 109.5 . .
C9 C15 H15B 109.5 . .
C9 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C3 117.1(13) . .
C22 C17 C3 123.6(15) . .
C22 C17 C18 118.2(15) . .
C17 C18 C25 121.6(15) . .
C19 C18 C17 117.9(15) . .
C19 C18 C25 120.5(15) . .
C18 C19 H19 118.7 . .
C18 C19 C20 122.5(18) . .
C20 C19 H19 118.7 . .
C19 C20 C24 121(2) . .
C21 C20 C19 115.4(16) . .
C21 C20 C24 123.7(19) . .
C20 C21 H21 117.9 . .
C20 C21 C22 124.2(14) . .
C22 C21 H21 117.9 . .
C17 C22 C21 120.2(16) . .
C17 C22 C23 121.3(15) . .
C21 C22 C23 118.3(14) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C18 C25 H25A 109.5 . .
C18 C25 H25B 109.5 . .
C18 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 C5 119.6(14) . .
C31 C26 C5 123.5(13) . .
C31 C26 C27 116.8(11) . .
C26 C27 H27 119.8 . .
C28 C27 C26 120.5(15) . .
C28 C27 H27 119.8 . .
C27 C28 C29 120.7(14) . .
C27 C28 C41 119.9(15) . .
C29 C28 C41 119.2(13) . .
C28 C29 N2 118.3(13) . .
C28 C29 C30 121.1(13) . .
C30 C29 N2 120.4(15) . .
C29 C30 C32 122.8(13) . .
C31 C30 C29 116.2(14) . .
C31 C30 C32 120.8(12) . .
C30 C31 C26 124.4(12) . .
C33 C32 C30 120.0(18) . .
C33 C32 C37 121.7(19) . .
C37 C32 C30 117.7(17) . .
C32 C33 C34 123(2) . .
C32 C33 C39 120(2) . .
C34 C33 C39 116(2) . .
C33 C34 H34 120.3 . .
C35 C34 C33 119(3) . .
C35 C34 H34 120.3 . .
C34 C35 C36 120(2) . .
C34 C35 C40 121(3) . .
C36 C35 C40 120(2) . .
C35 C36 H36 118.0 . .
C35 C36 C37 124(2) . .
C37 C36 H36 118.0 . .
C32 C37 C36 112(2) . .
C32 C37 C38 125.9(19) . .
C38 C37 C36 122(2) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C33 C39 H39A 109.5 . .
C33 C39 H39B 109.5 . .
C33 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C35 C40 H40A 109.5 . .
C35 C40 H40B 109.5 . .
C35 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C45 C46 C41 120.0 . .
C45 C46 C47 118.2(10) . .
C41 C46 C47 121.8(10) . .
C46 C45 H45 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 H45 120.0 . .
C45 C44 C48 116.8(13) . .
C43 C44 C45 120.0 . .
C43 C44 C48 123.2(13) . .
C44 C43 H43 120.0 . .
C44 C43 C42 120.0 . .
C42 C43 H43 120.0 . .
C43 C42 C41 120.0 . .
C43 C42 C49 120.4(9) . .
C41 C42 C49 119.5(9) . .
C46 C41 C28 120.8(10) . .
C42 C41 C28 119.2(10) . .
C42 C41 C46 120.0 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C44 C48 H48A 109.5 . .
C44 C48 H48B 109.5 . .
C44 C48 H48C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C42 C49 H49A 109.5 . .
C42 C49 H49B 109.5 . .
C42 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N2 C50 Cu1 169.1(14) . .
N3 C51 Cu1 171.0(15) . .
N3 C52 C53 115.1(15) . .
C57 C52 N3 122.3(14) . .
C57 C52 C53 122.4(14) . .
C52 C53 C67 124.9(13) . .
C54 C53 C52 115.1(17) . .
C54 C53 C67 120.0(17) . .
C53 C54 H54 117.9 . .
C55 C54 C53 124.3(18) . .
C55 C54 H54 117.9 . .
C54 C55 C56 118.6(15) . .
C54 C55 C76 122.8(17) . .
C56 C55 C76 118.6(18) . .
C55 C56 H56 120.6 . .
C57 C56 C55 118.8(17) . .
C57 C56 H56 120.6 . .
C52 C57 C56 120.6(15) . .
C52 C57 C58 121.5(13) . .
C56 C57 C58 117.7(16) . .
C59 C58 C57 124.0(16) . .
C59 C58 C63 117.0(17) . .
C63 C58 C57 118.3(16) . .
C58 C59 C60 122(2) . .
C58 C59 C65 118.2(18) . .
C60 C59 C65 120(2) . .
C59 C60 H60 119.9 . .
C61 C60 C59 120(2) . .
C61 C60 H60 119.9 . .
C60 C61 C66 109(3) . .
C62 C61 C60 119(2) . .
C62 C61 C66 132(3) . .
C61 C62 H62 118.7 . .
C63 C62 C61 123(2) . .
C63 C62 H62 118.7 . .
C62 C63 C58 119(2) . .
C62 C63 C64 121(2) . .
C64 C63 C58 120.1(17) . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64B 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C59 C65 H65A 109.5 . .
C59 C65 H65B 109.5 . .
C59 C65 H65C 109.5 . .
H65A C65 H65B 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C61 C66 H66A 109.5 . .
C61 C66 H66B 109.5 . .
C61 C66 H66C 109.5 . .
H66A C66 H66B 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C68 C67 C53 116.5(17) . .
C73 C67 C53 120.8(19) . .
C73 C67 C68 122.5(18) . .
C67 C68 C69 124.3(16) . .
C67 C68 C70 117.2(17) . .
C70 C68 C69 118.2(18) . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69B 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C70 H70 119.2 . .
C68 C70 C71 121.6(19) . .
C71 C70 H70 119.2 . .
C70 C71 C75 127(3) . .
C72 C71 C70 114(2) . .
C72 C71 C75 120(3) . .
C71 C72 H72 116.6 . .
C71 C72 C73 127(2) . .
C73 C72 H72 116.6 . .
C67 C73 C72 115(2) . .
C67 C73 C74 122(2) . .
C72 C73 C74 123(2) . .
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 . .
C71 C75 H75A 109.5 . .
C71 C75 H75B 109.5 . .
C71 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C77 C76 C55 125.9(17) . .
C77 C76 C81 116.5(15) . .
C81 C76 C55 117.5(17) . .
C76 C77 H77 116.7 . .
C76 C77 C78 126.7(18) . .
C78 C77 H77 116.7 . .
C77 C78 C79 117.8(19) . .
C77 C78 C91 118.9(17) . .
C79 C78 C91 122.7(15) . .
N4 C79 C78 121.0(17) . .
N4 C79 C80 119.4(16) . .
C80 C79 C78 119.4(15) . .
C79 C80 C81 118.5(18) . .
C79 C80 C82 123.4(14) . .
C81 C80 C82 118.1(19) . .
C76 C81 H81 119.6 . .
C80 C81 C76 120.8(19) . .
C80 C81 H81 119.6 . .
C83 C82 C80 122.4(16) . .
C83 C82 C87 118.8(16) . .
C87 C82 C80 118.8(14) . .
C82 C83 C84 117(2) . .
C82 C83 C89 124.5(16) . .
C84 C83 C89 117.4(19) . .
C83 C84 H84 118.7 . .
C85 C84 C83 123(2) . .
C85 C84 H84 118.7 . .
C84 C85 C90 123(2) . .
C86 C85 C84 117(2) . .
C86 C85 C90 120(2) . .
C85 C86 H86 118.2 . .
C85 C86 C87 124(2) . .
C87 C86 H86 118.2 . .
C82 C87 C88 121.5(16) . .
C86 C87 C82 117.6(17) . .
C86 C87 C88 120.9(18) . .
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 . .
C83 C89 H89A 109.5 . .
C83 C89 H89B 109.5 . .
C83 C89 H89C 109.5 . .
H89A C89 H89B 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C85 C90 H90A 109.5 . .
C85 C90 H90B 109.5 . .
C85 C90 H90C 109.5 . .
H90A C90 H90B 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C92 C91 C78 122.4(17) . .
C92 C91 C96 120.0 . .
C96 C91 C78 117.6(17) . .
C91 C92 C93 117.2(17) . .
C94 C92 C91 120.0 . .
C94 C92 C93 122.6(17) . .
C92 C94 H94 120.0 . .
C92 C94 C95 120.0 . .
C95 C94 H94 120.0 . .
C94 C95 C03H 120.0 . .
C94 C95 C98 116(3) . .
C03H C95 C98 124(3) . .
C95 C03H H03H 120.0 . .
C96 C03H C95 120.0 . .
C96 C03H H03H 120.0 . .
C91 C96 C97 124(2) . .
C03H C96 C91 120.0 . .
C03H C96 C97 116(2) . .
C92 C93 H93A 109.5 . .
C92 C93 H93B 109.5 . .
C92 C93 H93C 109.5 . .
H93A C93 H93B 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C96 C97 H97A 101(3) . .
C96 C97 H97B 113(3) . .
C96 C97 H97C 114(3) . .
H97A C97 H97B 113(4) . .
H97A C97 H97C 111(3) . .
H97B C97 H97C 106(3) . .
C95 C98 H98A 109.5 . .
C95 C98 H98B 109.5 . .
C95 C98 H98C 109.5 . .
H98A C98 H98B 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
N4 C99 Cu1 172.6(17) . 8_644
F1 P1 F2 85.7(16) . .
F1 P1 F3 86(2) . .
F1 P1 F5 87.6(15) . .
F3 P1 F2 102(2) . .
F4 P1 F1 166(2) . .
F4 P1 F2 89.1(14) . .
F4 P1 F3 81.8(17) . .
F4 P1 F5 98.1(13) . .
F5 P1 F2 172.7(17) . .
F5 P1 F3 80.1(14) . .
F6 P1 F1 96(2) . .
F6 P1 F2 76(2) . .
F6 P1 F3 177(2) . .
F6 P1 F4 96(2) . .
F6 P1 F5 102.1(18) . .
F1A P1A F3A 87(2) . .
F1A P1A F4A 170(3) . .
F1A P1A F5A 92(2) . .
F1A P1A F6A 87(3) . .
F2A P1A F1A 91(2) . .
F2A P1A F3A 87.5(18) . .
F2A P1A F4A 89(3) . .
F2A P1A F5A 97(3) . .
F2A P1A F6A 178(3) . .
F4A P1A F3A 83(2) . .
F5A P1A F3A 175(3) . .
F5A P1A F4A 97(2) . .
F6A P1A F3A 95(3) . .
F6A P1A F4A 93(3) . .
F6A P1A F5A 80(2) . .
C1S O1S C4S 102(2) . .
O1S C1S H1SA 110.3 . .
O1S C1S H1SB 110.3 . .
O1S C1S C2S 107(3) . .
H1SA C1S H1SB 108.6 . .
C2S C1S H1SA 110.3 . .
C2S C1S H1SB 110.3 . .
C1S C2S H2SA 111.0 . .
C1S C2S H2SB 111.0 . .
H2SA C2S H2SB 109.0 . .
C3S C2S C1S 104(2) . .
C3S C2S H2SA 111.0 . .
C3S C2S H2SB 111.0 . .
C2S C3S H3SA 111.4 . .
C2S C3S H3SB 111.4 . .
H3SA C3S H3SB 109.2 . .
C4S C3S C2S 102(2) . .
C4S C3S H3SA 111.4 . .
C4S C3S H3SB 111.4 . .
O1S C4S H4SA 108.1 . .
O1S C4S H4SB 108.1 . .
C3S C4S O1S 117(3) . .
C3S C4S H4SA 108.1 . .
C3S C4S H4SB 108.1 . .
H4SA C4S H4SB 107.3 . .
C12S O3S C9S 105(4) . .
O3S C9S H9SA 111.6 . .
O3S C9S H9SB 111.6 . .
H9SA C9S H9SB 109.4 . .
C10S C9S O3S 101(3) . .
C10S C9S H9SA 111.6 . .
C10S C9S H9SB 111.6 . .
C9S C10S H10A 110.0 . .
C9S C10S H10B 110.0 . .
H10A C10S H10B 108.4 . .
C11S C10S C9S 108(4) . .
C11S C10S H10A 110.0 . .
C11S C10S H10B 110.0 . .
C10S C11S H11A 110.9 . .
C10S C11S H11B 110.9 . .
C10S C11S C12S 104(4) . .
H11A C11S H11B 108.9 . .
C12S C11S H11A 110.9 . .
C12S C11S H11B 110.9 . .
O3S C12S C11S 99(3) . .
O3S C12S H12A 112.0 . .
O3S C12S H12B 112.0 . .
C11S C12S H12A 112.0 . .
C11S C12S H12B 112.0 . .
H12A C12S H12B 109.7 . .
H7SA C7S H7SB 108.8 . .
C8S C7S H7SA 110.7 . .
C8S C7S H7SB 110.7 . .
C8S C7S C6S 105(2) . .
C6S C7S H7SA 110.7 . .
C6S C7S H7SB 110.7 . .
C7S C8S H8SA 110.1 . .
C7S C8S H8SB 110.1 . .
H8SA C8S H8SB 108.4 . .
O2S C8S C7S 108(2) . .
O2S C8S H8SA 110.1 . .
O2S C8S H8SB 110.1 . .
C5S O2S C8S 105(2) . .
O2S C5S H5SA 109.1 . .
O2S C5S H5SB 109.1 . .
O2S C5S C6S 113(2) . .
H5SA C5S H5SB 107.8 . .
C6S C5S H5SA 109.1 . .
C6S C5S H5SB 109.1 . .
C7S C6S C5S 101(2) . .
C7S C6S H6SA 111.6 . .
C7S C6S H6SB 111.6 . .
C5S C6S H6SA 111.6 . .
C5S C6S H6SB 111.6 . .
H6SA C6S H6SB 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C1 1.993(18) 16_545
Cu1 C50 1.965(17) .
Cu1 C51 1.948(19) .
Cu1 C99 1.967(18) 4_655
N1 C1 1.10(2) .
N1 C2 1.44(2) .
N2 C29 1.41(2) .
N2 C50 1.151(19) .
N3 C51 1.17(2) .
N3 C52 1.41(2) .
N4 C79 1.39(2) .
N4 C99 1.17(2) .
C1 Cu1 1.993(18) 12_554
C2 C3 1.43(2) .
C2 C7 1.41(2) .
C3 C4 1.33(2) .
C3 C17 1.51(2) .
C4 H4 0.9500 .
C4 C5 1.37(2) .
C5 C6 1.41(2) .
C5 C26 1.502(18) .
C6 H6 0.9500 .
C6 C7 1.35(2) .
C7 C8 1.50(2) .
C8 C9 1.44(3) .
C8 C13 1.31(2) .
C9 C10 1.48(2) .
C9 C15 1.51(3) .
C10 H10 0.9500 .
C10 C11 1.33(3) .
C11 C12 1.44(3) .
C11 C16 1.56(3) .
C12 H12 0.9500 .
C12 C13 1.47(2) .
C13 C14 1.52(3) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.45(2) .
C17 C22 1.35(2) .
C18 C19 1.38(3) .
C18 C25 1.52(2) .
C19 H19 0.9500 .
C19 C20 1.43(3) .
C20 C21 1.32(3) .
C20 C24 1.45(3) .
C21 H21 0.9500 .
C21 C22 1.42(2) .
C22 C23 1.54(3) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.407(19) .
C26 C31 1.40(2) .
C27 H27 0.9500 .
C27 C28 1.38(2) .
C28 C29 1.38(2) .
C28 C41 1.501(17) .
C29 C30 1.41(2) .
C30 C31 1.38(2) .
C30 C32 1.49(2) .
C32 C33 1.34(3) .
C32 C37 1.40(3) .
C33 C34 1.40(3) .
C33 C39 1.58(3) .
C34 H34 0.9500 .
C34 C35 1.28(4) .
C35 C36 1.39(4) .
C35 C40 1.58(3) .
C36 H36 0.9500 .
C36 C37 1.45(3) .
C37 C38 1.43(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C46 C45 1.3900 .
C46 C41 1.3900 .
C46 C47 1.56(2) .
C45 H45 0.9500 .
C45 C44 1.3900 .
C44 C43 1.3900 .
C44 C48 1.57(2) .
C43 H43 0.9500 .
C43 C42 1.3900 .
C42 C41 1.3900 .
C42 C49 1.48(2) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C52 C53 1.42(2) .
C52 C57 1.37(2) .
C53 C54 1.38(2) .
C53 C67 1.52(3) .
C54 H54 0.9500 .
C54 C55 1.38(3) .
C55 C56 1.42(2) .
C55 C76 1.48(2) .
C56 H56 0.9500 .
C56 C57 1.38(2) .
C57 C58 1.52(2) .
C58 C59 1.34(3) .
C58 C63 1.47(3) .
C59 C60 1.40(3) .
C59 C65 1.52(3) .
C60 H60 0.9500 .
C60 C61 1.38(3) .
C61 C62 1.37(3) .
C61 C66 1.51(4) .
C62 H62 0.9500 .
C62 C63 1.35(3) .
C63 C64 1.47(3) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C68 1.35(3) .
C67 C73 1.34(3) .
C68 C69 1.54(3) .
C68 C70 1.40(2) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70 0.9500 .
C70 C71 1.44(3) .
C71 C72 1.23(4) .
C71 C75 1.45(3) .
C72 H72 0.9500 .
C72 C73 1.43(3) .
C73 C74 1.55(3) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 C77 1.30(3) .
C76 C81 1.43(3) .
C77 H77 0.9500 .
C77 C78 1.37(3) .
C78 C79 1.41(3) .
C78 C91 1.52(2) .
C79 C80 1.39(3) .
C80 C81 1.41(2) .
C80 C82 1.46(3) .
C81 H81 0.9500 .
C82 C83 1.36(2) .
C82 C87 1.45(3) .
C83 C84 1.42(3) .
C83 C89 1.50(2) .
C84 H84 0.9500 .
C84 C85 1.35(3) .
C85 C86 1.32(3) .
C85 C90 1.61(3) .
C86 H86 0.9500 .
C86 C87 1.38(3) .
C87 C88 1.47(3) .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 C92 1.3900 .
C91 C96 1.3900 .
C92 C94 1.3900 .
C92 C93 1.47(4) .
C94 H94 0.9500 .
C94 C95 1.3900 .
C95 C03H 1.3900 .
C95 C98 1.56(3) .
C03H H03H 0.9500 .
C03H C96 1.3900 .
C96 C97 1.46(2) .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C97 H97A 0.93(4) .
C97 H97B 1.00(4) .
C97 H97C 1.01(4) .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 Cu1 1.967(17) 8_644
P1 F1 1.45(3) .
P1 F2 1.62(3) .
P1 F3 1.56(3) .
P1 F4 1.46(3) .
P1 F5 1.55(2) .
P1 F6 1.36(4) .
P1A F1A 1.41(4) .
P1A F2A 1.38(4) .
P1A F3A 1.58(4) .
P1A F4A 1.51(5) .
P1A F5A 1.48(4) .
P1A F6A 1.48(5) .
O1S C1S 1.36(4) .
O1S C4S 1.51(3) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C1S C2S 1.61(4) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C2S C3S 1.55(4) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C3S C4S 1.36(3) .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
O3S C9S 1.60(6) .
O3S C12S 1.49(5) .
C9S H9SA 0.9900 .
C9S H9SB 0.9900 .
C9S C10S 1.52(5) .
C10S H10A 0.9900 .
C10S H10B 0.9900 .
C10S C11S 1.44(5) .
C11S H11A 0.9900 .
C11S H11B 0.9900 .
C11S C12S 1.54(3) .
C12S H12A 0.9900 .
C12S H12B 0.9900 .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C7S C8S 1.531(14) .
C7S C6S 1.534(14) .
C8S H8SA 0.9900 .
C8S H8SB 0.9900 .
C8S O2S 1.42(4) .
O2S C5S 1.38(3) .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
C5S C6S 1.542(14) .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N1 C2 C3 C4 -177.9(14) .
N1 C2 C3 C17 -1(2) .
N1 C2 C7 C6 175.8(16) .
N1 C2 C7 C8 -8(3) .
N2 C29 C30 C31 175.2(15) .
N2 C29 C30 C32 0(3) .
N3 C52 C53 C54 -179.0(18) .
N3 C52 C53 C67 3(3) .
N3 C52 C57 C56 -179.6(16) .
N3 C52 C57 C58 -5(3) .
N4 C79 C80 C81 -172.3(16) .
N4 C79 C80 C82 8(3) .
C1 N1 C2 C3 2(9) .
C1 N1 C2 C7 -175(7) .
C2 N1 C1 Cu1 15(14) 12_554
C2 C3 C4 C5 0(2) .
C2 C3 C17 C18 -117.5(16) .
C2 C3 C17 C22 75(2) .
C2 C7 C8 C9 -87(2) .
C2 C7 C8 C13 107(2) .
C3 C2 C7 C6 -2(3) .
C3 C2 C7 C8 174.2(16) .
C3 C4 C5 C6 2(2) .
C3 C4 C5 C26 -179.6(16) .
C3 C17 C18 C19 -173.1(14) .
C3 C17 C18 C25 6(2) .
C3 C17 C22 C21 177.3(13) .
C3 C17 C22 C23 -8(2) .
C4 C3 C17 C18 59(2) .
C4 C3 C17 C22 -108.3(18) .
C4 C5 C6 C7 -4(3) .
C4 C5 C26 C27 -11(3) .
C4 C5 C26 C31 165.1(15) .
C5 C6 C7 C2 4(3) .
C5 C6 C7 C8 -172.0(17) .
C5 C26 C27 C28 174.6(16) .
C5 C26 C31 C30 -178.5(17) .
C6 C5 C26 C27 167.5(15) .
C6 C5 C26 C31 -17(3) .
C6 C7 C8 C9 89(2) .
C6 C7 C8 C13 -77(2) .
C7 C2 C3 C4 0(2) .
C7 C2 C3 C17 177.1(16) .
C7 C8 C9 C10 -174.3(15) .
C7 C8 C9 C15 4(2) .
C7 C8 C13 C12 177.7(16) .
C7 C8 C13 C14 -4(3) .
C8 C9 C10 C11 -2(3) .
C9 C8 C13 C12 13(3) .
C9 C8 C13 C14 -168.7(17) .
C9 C10 C11 C12 9(3) .
C9 C10 C11 C16 -177(2) .
C10 C11 C12 C13 -5(3) .
C11 C12 C13 C8 -6(3) .
C11 C12 C13 C14 175.2(16) .
C13 C8 C9 C10 -9(2) .
C13 C8 C9 C15 169.6(16) .
C15 C9 C10 C11 179.9(17) .
C16 C11 C12 C13 180(2) .
C17 C3 C4 C5 -177.2(15) .
C17 C18 C19 C20 -7(3) .
C18 C17 C22 C21 10(2) .
C18 C17 C22 C23 -175.6(14) .
C18 C19 C20 C21 13(3) .
C18 C19 C20 C24 -168(2) .
C19 C20 C21 C22 -8(2) .
C20 C21 C22 C17 -3(2) .
C20 C21 C22 C23 -178.1(15) .
C22 C17 C18 C19 -5(2) .
C22 C17 C18 C25 174.5(15) .
C24 C20 C21 C22 173(2) .
C25 C18 C19 C20 173.8(16) .
C26 C5 C6 C7 177.4(17) .
C26 C27 C28 C29 4(3) .
C26 C27 C28 C41 -178.8(15) .
C27 C26 C31 C30 -3(2) .
C27 C28 C29 N2 -179.1(16) .
C27 C28 C29 C30 -3(3) .
C27 C28 C41 C46 -77.3(18) .
C27 C28 C41 C42 104.3(17) .
C28 C29 C30 C31 -1(2) .
C28 C29 C30 C32 -175.7(18) .
C29 N2 C50 Cu1 1(14) .
C29 C28 C41 C46 99.8(17) .
C29 C28 C41 C42 -78.6(17) .
C29 C30 C31 C26 4(3) .
C29 C30 C32 C33 71(2) .
C29 C30 C32 C37 -117.7(19) .
C30 C32 C33 C34 177(2) .
C30 C32 C33 C39 -3(3) .
C30 C32 C37 C36 -178.0(16) .
C30 C32 C37 C38 3(3) .
C31 C26 C27 C28 -1(2) .
C31 C30 C32 C33 -103(2) .
C31 C30 C32 C37 68(2) .
C32 C30 C31 C26 178.7(16) .
C32 C33 C34 C35 -2(4) .
C33 C32 C37 C36 -7(3) .
C33 C32 C37 C38 174(2) .
C33 C34 C35 C36 1(4) .
C33 C34 C35 C40 177(2) .
C34 C35 C36 C37 -3(4) .
C35 C36 C37 C32 6(3) .
C35 C36 C37 C38 -175(2) .
C37 C32 C33 C34 6(3) .
C37 C32 C33 C39 -173.3(19) .
C39 C33 C34 C35 177(2) .
C40 C35 C36 C37 -179(2) .
C46 C45 C44 C43 0.0 .
C46 C45 C44 C48 -178.6(17) .
C45 C46 C41 C28 -178.4(13) .
C45 C46 C41 C42 0.0 .
C45 C44 C43 C42 0.0 .
C44 C43 C42 C41 0.0 .
C44 C43 C42 C49 177.0(14) .
C43 C42 C41 C28 178.4(13) .
C43 C42 C41 C46 0.0 .
C41 C28 C29 N2 4(2) .
C41 C28 C29 C30 179.9(15) .
C41 C46 C45 C44 0.0 .
C47 C46 C45 C44 178.1(16) .
C47 C46 C41 C28 3.6(18) .
C47 C46 C41 C42 -178.0(16) .
C48 C44 C43 C42 178.5(18) .
C49 C42 C41 C28 1.3(16) .
C49 C42 C41 C46 -177.1(14) .
C50 N2 C29 C28 12(7) .
C50 N2 C29 C30 -164(6) .
C51 N3 C52 C53 -22(7) .
C51 N3 C52 C57 162(5) .
C52 C53 C54 C55 0(3) .
C52 C53 C67 C68 70(2) .
C52 C53 C67 C73 -114(2) .
C52 C57 C58 C59 118.6(19) .
C52 C57 C58 C63 -72(2) .
C53 C52 C57 C56 5(3) .
C53 C52 C57 C58 -179.7(18) .
C53 C54 C55 C56 2(3) .
C53 C54 C55 C76 -178(2) .
C53 C67 C68 C69 3(2) .
C53 C67 C68 C70 177.0(14) .
C53 C67 C73 C72 175.0(18) .
C53 C67 C73 C74 6(3) .
C54 C53 C67 C68 -107(2) .
C54 C53 C67 C73 68(3) .
C54 C55 C56 C57 -1(3) .
C54 C55 C76 C77 -164(2) .
C54 C55 C76 C81 17(3) .
C55 C56 C57 C52 -3(3) .
C55 C56 C57 C58 -178.3(16) .
C55 C76 C77 C78 -179(2) .
C55 C76 C81 C80 -176.6(17) .
C56 C55 C76 C77 15(4) .
C56 C55 C76 C81 -163.6(16) .
C56 C57 C58 C59 -66(2) .
C56 C57 C58 C63 103.5(18) .
C57 C52 C53 C54 -4(3) .
C57 C52 C53 C67 178.9(19) .
C57 C58 C59 C60 179.1(16) .
C57 C58 C59 C65 -6(3) .
C57 C58 C63 C62 -177.0(17) .
C57 C58 C63 C64 -1(3) .
C58 C59 C60 C61 -7(3) .
C59 C58 C63 C62 -7(2) .
C59 C58 C63 C64 169(2) .
C59 C60 C61 C62 2(3) .
C59 C60 C61 C66 -172(2) .
C60 C61 C62 C63 1(3) .
C61 C62 C63 C58 2(3) .
C61 C62 C63 C64 -174(2) .
C63 C58 C59 C60 9(2) .
C63 C58 C59 C65 -175.4(18) .
C65 C59 C60 C61 177(2) .
C66 C61 C62 C63 173(3) .
C67 C53 C54 C55 177.4(19) .
C67 C68 C70 C71 -2(2) .
C68 C67 C73 C72 -10(3) .
C68 C67 C73 C74 -178.9(17) .
C68 C70 C71 C72 11(3) .
C68 C70 C71 C75 -173(2) .
C69 C68 C70 C71 172.8(16) .
C70 C71 C72 C73 -22(5) .
C71 C72 C73 C67 22(4) .
C71 C72 C73 C74 -169(3) .
C73 C67 C68 C69 -172.3(15) .
C73 C67 C68 C70 2(2) .
C75 C71 C72 C73 162(3) .
C76 C55 C56 C57 -179.8(16) .
C76 C77 C78 C79 -2(4) .
C76 C77 C78 C91 168(3) .
C77 C76 C81 C80 5(3) .
C77 C78 C79 N4 176(2) .
C77 C78 C79 C80 0(3) .
C77 C78 C91 C92 85(3) .
C77 C78 C91 C96 -93(2) .
C78 C79 C80 C81 4(3) .
C78 C79 C80 C82 -176.1(18) .
C78 C91 C92 C94 -177.8(16) .
C78 C91 C92 C93 -3(2) .
C78 C91 C96 C03H 177.9(15) .
C78 C91 C96 C97 -5(3) .
C79 C78 C91 C92 -105(2) .
C79 C78 C91 C96 77(2) .
C79 C80 C81 C76 -6(3) .
C79 C80 C82 C83 -67(3) .
C79 C80 C82 C87 110.4(19) .
C80 C82 C83 C84 -173(2) .
C80 C82 C83 C89 -5(3) .
C80 C82 C87 C86 -179.8(18) .
C80 C82 C87 C88 -2(3) .
C81 C76 C77 C78 0(4) .
C81 C80 C82 C83 113(2) .
C81 C80 C82 C87 -70(2) .
C82 C80 C81 C76 173.5(17) .
C82 C83 C84 C85 -19(4) .
C83 C82 C87 C86 -2(3) .
C83 C82 C87 C88 175(2) .
C83 C84 C85 C86 20(4) .
C83 C84 C85 C90 -166(2) .
C84 C85 C86 C87 -12(4) .
C85 C86 C87 C82 3(3) .
C85 C86 C87 C88 -175(2) .
C87 C82 C83 C84 9(3) .
C87 C82 C83 C89 177.6(18) .
C89 C83 C84 C85 172(2) .
C90 C85 C86 C87 174(2) .
C91 C78 C79 N4 6(3) .
C91 C78 C79 C80 -170(2) .
C91 C92 C94 C95 0.0 .
C92 C91 C96 C03H 0.0 .
C92 C91 C96 C97 177(2) .
C92 C94 C95 C03H 0.0 .
C92 C94 C95 C98 179(2) .
C94 C95 C03H C96 0.0 .
C95 C03H C96 C91 0.0 .
C95 C03H C96 C97 -177(2) .
C96 C91 C92 C94 0.0 .
C96 C91 C92 C93 174.8(18) .
C93 C92 C94 C95 -174.5(19) .
C98 C95 C03H C96 -179(2) .
C99 N4 C79 C78 170(6) .
C99 N4 C79 C80 -14(8) .
O1S C1S C2S C3S 23(4) .
C1S O1S C4S C3S 27(4) .
C1S C2S C3S C4S -6(3) .
C2S C3S C4S O1S -12(4) .
C4S O1S C1S C2S -28(4) .
O3S C9S C10S C11S 7(6) .
C9S O3S C12S C11S -42(6) .
C9S C10S C11S C12S -33(6) .
C10S C11S C12S O3S 47(6) .
C12S O3S C9S C10S 23(6) .
C7S C8S O2S C5S 29(5) .
C8S C7S C6S C5S 5(4) .
C8S O2S C5S C6S -26(4) .
O2S C5S C6S C7S 13(3) .
C6S C7S C8S O2S -21(6) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.534(4)
2 0.466(4)
