#------------------------------------------------------------------------------
#$Date: 2019-11-25 17:26:04 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/11/4131169.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_4131169
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         'C79 H80 Cu N3 O, 4(C4 H8 O), F6 P'
_chemical_formula_sum            'C95 H112 Cu F6 N3 O5 P'
_chemical_formula_weight         1584.38
_chemical_name_common            Cu-ISOCN-3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                 99.681(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.740(3)
_cell_length_b                   31.382(6)
_cell_length_c                   21.010(4)
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.975
_cell_measurement_theta_min      2.831
_cell_volume                     8930(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1185
_diffrn_reflns_av_unetI/netI     0.1341
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57062
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.817
_diffrn_reflns_theta_max         24.817
_diffrn_reflns_theta_min         1.298
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0916 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.8363.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       block
_exptl_crystal_F_000             3364
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.563
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         15302
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.2176
_refine_ls_R_factor_gt           0.1230
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3287
_refine_ls_wR_factor_ref         0.3825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7686
_reflns_number_total             15302
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b10460_si_002.cif
_cod_data_source_block           jfig1246
_cod_database_code               4131169
_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. 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
2. Restrained distances
 P2-F5
 1.56 with sigma of 0.02
 C4-C5
 1.45 with sigma of 0.02
 C13S-C14S
 1.45 with sigma of 0.02
 O11S-C10S
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O4S) = Uanis(C13S) = Uanis(C14S) = Uanis(C15S) = Uanis(C16S)
Uanis(C9S) = Uanis(C10S) = Uanis(O11S) = Uanis(C12S) = Uanis(C2S)
Uanis(C5) = Uanis(C4) = Uanis(C3) = Uanis(C02Y) = Uanis(O1)
Uanis(F1) = Uanis(F2) = Uanis(F5) = Uanis(F4) = Uanis(F3) = Uanis(F6)
Uanis(C6S) = Uanis(C5S) = Uanis(O3S) = Uanis(C8S) = Uanis(C7S)
4. Rigid body (RIGU) restrains
 F5, P2, F2, F1, F4, F3, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F9, F8, F10, P1, F7, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1S, C1S, C0AA, C3S, C4S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: P1(0.5) P2(0.5) F3(0.5) F2(0.5) F12(0.5) F9(0.5) F10(0.5) F6(0.5)
 F8(0.5) F11(0.5) F4(0.5) F5(0.5) F7(0.5) F1(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C9S(H9SA,H9SB), C4S(H4SA,H4SB), C13S(H13A,H13B), C16S(H16A,
 H16B), C2S(H2SA,H2SB), C12S(H12A,H12B), C10S(H10A,H10B), C0AA(H0AA,H0AB),
 C3S(H3SA,H3SB), C14S(H14D,H14E), C02Y(H02A,H02B), C3(H3A,H3B), C5(H5A,H5B),
 C4(H4A,H4B), C15S(H15A,H15B), C5S(H5SA,H5SB), C6S(H6SA,H6SB), C7S(H7SA,H7SB),
 C8S(H8SA,H8SB)
6.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C8(H8), C54(H54), C74(H74), C67(H67), C34(H34), C32(H32), C15(H15),
 C71(H71), C18(H18), C27(H27), C50(H50), C47(H47), C24(H24), C59(H59), C42(H42),
  C39(H39), C62(H62)
6.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C76(H76A,H76B,H76C), C70(H70A,H70B,H70C), C14(H14A,H14B,
 H14C), C17(H17A,H17B,H17C), C73(H73A,H73B,H73C), C29(H29A,H29B,H29C), C52(H52A,
 H52B,H52C), C38(H38A,H38B,H38C), C23(H23A,H23B,H23C), C58(H58A,H58B,H58C),
 C44(H44A,H44B,H44C), C26(H26A,H26B,H26C), C46(H46A,H46B,H46C), C49(H49A,H49B,
 H49C), C41(H41A,H41B,H41C), C64(H64A,H64B,H64C), C61(H61A,H61B,H61C)
;
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.30641(7) 0.62818(3) 0.78932(4) 0.0324(3) Uani 1 1 d . . .
N1 N 0.2217(5) 0.5694(2) 0.6783(3) 0.0377(16) Uani 1 1 d . . .
N3 N 0.6834(4) 0.86041(18) 0.3978(3) 0.0329(15) Uani 1 1 d . . .
N2 N 0.3852(5) 0.7035(2) 0.7211(3) 0.0409(16) Uani 1 1 d . . .
O1 O 0.4370(6) 0.6001(3) 0.8401(4) 0.119(2) Uani 1 1 d . . .
C55 C 0.6921(5) 0.8064(2) 0.4782(3) 0.0353(18) Uani 1 1 d . . .
C66 C 0.6426(6) 0.8418(2) 0.4476(3) 0.0330(17) Uani 1 1 d . . .
O4S O 0.7982(7) 0.5988(3) 0.4984(4) 0.1163(19) Uani 1 1 d . . .
C1 C 0.2622(6) 0.5890(2) 0.7212(3) 0.0346(18) Uani 1 1 d . . .
C6 C 0.1587(6) 0.5488(2) 0.6274(3) 0.0345(18) Uani 1 1 d . . .
C10 C 0.0055(6) 0.5468(2) 0.5580(3) 0.0352(18) Uani 1 1 d . . .
H10 H -0.0579 0.5586 0.5430 0.042 Uiso 1 1 calc R . .
C65 C 0.5568(6) 0.8579(2) 0.4646(3) 0.0336(18) Uani 1 1 d . . .
C11 C 0.0646(6) 0.5664(2) 0.6078(3) 0.0359(18) Uani 1 1 d . . .
C9 C 0.0335(6) 0.5102(2) 0.5277(3) 0.0324(17) Uani 1 1 d . . .
O1S O 0.3004(6) 0.8807(2) 0.5351(4) 0.091(2) Uani 1 1 d . U .
C68 C 0.5063(6) 0.8973(2) 0.4345(3) 0.0363(19) Uani 1 1 d . . .
C8 C 0.1251(6) 0.4936(2) 0.5509(4) 0.0380(19) Uani 1 1 d . . .
H8 H 0.1448 0.4685 0.5314 0.046 Uiso 1 1 calc R . .
C77 C 0.7288(6) 0.8672(2) 0.3562(3) 0.0330(18) Uani 1 1 d . . .
C7 C 0.1910(6) 0.5118(2) 0.6018(3) 0.0384(19) Uani 1 1 d . . .
C35 C 0.5026(6) 0.7096(2) 0.6492(4) 0.0403(19) Uani 1 1 d . . .
C75 C 0.5522(6) 0.9370(2) 0.4447(3) 0.0362(19) Uani 1 1 d . . .
C72 C 0.4070(7) 0.9708(2) 0.3792(4) 0.041(2) Uani 1 1 d . . .
C31 C 0.3937(6) 0.7698(2) 0.6616(4) 0.0394(19) Uani 1 1 d . . .
C12 C 0.0319(6) 0.6058(2) 0.6395(3) 0.0374(19) Uani 1 1 d . . .
C54 C 0.6510(6) 0.7870(2) 0.5254(4) 0.0374(19) Uani 1 1 d . . .
H54 H 0.6850 0.7637 0.5480 0.045 Uiso 1 1 calc R . .
C74 C 0.5001(7) 0.9731(2) 0.4173(4) 0.045(2) Uani 1 1 d . . .
H74 H 0.5299 1.0003 0.4253 0.054 Uiso 1 1 calc R . .
C67 C 0.5160(6) 0.8365(2) 0.5114(3) 0.0367(18) Uani 1 1 d . . .
H67 H 0.4564 0.8467 0.5231 0.044 Uiso 1 1 calc R . .
C34 C 0.5437(6) 0.7334(3) 0.6049(4) 0.046(2) Uani 1 1 d . . .
H34 H 0.5927 0.7207 0.5840 0.055 Uiso 1 1 calc R . .
C69 C 0.4106(6) 0.8938(2) 0.3964(4) 0.0382(19) Uani 1 1 d . . .
C53 C 0.5612(6) 0.7997(2) 0.5420(4) 0.0384(19) Uani 1 1 d . . .
C36 C 0.5410(7) 0.6651(2) 0.6642(4) 0.046(2) Uani 1 1 d . . .
C2 C 0.3554(6) 0.6786(2) 0.7527(4) 0.0377(19) Uani 1 1 d . . .
C56 C 0.7868(6) 0.7902(3) 0.4581(4) 0.042(2) Uani 1 1 d . . .
C21 C 0.2891(6) 0.4919(2) 0.6254(4) 0.041(2) Uani 1 1 d . . .
C33 C 0.5146(6) 0.7760(2) 0.5900(4) 0.0385(19) Uani 1 1 d . . .
C30 C 0.4277(6) 0.7286(3) 0.6772(3) 0.0400(19) Uani 1 1 d . . .
C32 C 0.4401(6) 0.7931(2) 0.6194(4) 0.0377(19) Uani 1 1 d . . .
H32 H 0.4203 0.8218 0.6102 0.045 Uiso 1 1 calc R . .
C28 C 0.3114(6) 0.4740(2) 0.6868(4) 0.045(2) Uani 1 1 d . . .
C19 C 0.0199(6) 0.6439(3) 0.6060(4) 0.0402(19) Uani 1 1 d . . .
C45 C 0.3072(7) 0.7876(2) 0.6867(4) 0.047(2) Uani 1 1 d . . .
C20 C 0.0393(7) 0.6479(3) 0.5371(4) 0.054(2) Uani 1 1 d . . .
H20A H 0.1039 0.6355 0.5341 0.081 Uiso 1 1 calc GR . .
H20B H 0.0388 0.6780 0.5248 0.081 Uiso 1 1 calc GR . .
H20C H -0.0121 0.6326 0.5078 0.081 Uiso 1 1 calc GR . .
C76 C 0.6518(6) 0.9424(3) 0.4848(4) 0.049(2) Uani 1 1 d . . .
H76A H 0.6607 0.9213 0.5197 0.073 Uiso 1 1 calc GR . .
H76B H 0.6576 0.9711 0.5032 0.073 Uiso 1 1 calc GR . .
H76C H 0.7026 0.9383 0.4577 0.073 Uiso 1 1 calc GR . .
C15 C -0.0132(6) 0.6403(2) 0.7322(4) 0.041(2) Uani 1 1 d . . .
H15 H -0.0233 0.6391 0.7758 0.049 Uiso 1 1 calc R . .
C71 C 0.3645(6) 0.9303(3) 0.3699(4) 0.046(2) Uani 1 1 d . . .
H71 H 0.3009 0.9278 0.3442 0.056 Uiso 1 1 calc R . .
C13 C 0.0139(6) 0.6035(2) 0.7039(4) 0.0408(19) Uani 1 1 d . . .
C57 C 0.7845(6) 0.7666(3) 0.4022(4) 0.047(2) Uani 1 1 d . . .
P1 P 0.5717(6) 0.4495(3) 0.9041(4) 0.113(2) Uani 0.5 1 d . U P
C22 C 0.3603(7) 0.4898(3) 0.5844(5) 0.054(2) Uani 1 1 d . . .
C70 C 0.3575(6) 0.8518(3) 0.3871(4) 0.052(2) Uani 1 1 d . . .
H70A H 0.4038 0.8295 0.3789 0.078 Uiso 1 1 calc GR . .
H70B H 0.3035 0.8538 0.3503 0.078 Uiso 1 1 calc GR . .
H70C H 0.3306 0.8447 0.4262 0.078 Uiso 1 1 calc GR . .
C18 C -0.0094(6) 0.6795(3) 0.6366(4) 0.048(2) Uani 1 1 d . . .
H18 H -0.0185 0.7056 0.6135 0.057 Uiso 1 1 calc R . .
C14 C 0.0212(6) 0.5621(2) 0.7414(4) 0.048(2) Uani 1 1 d . . .
H14A H 0.0081 0.5381 0.7113 0.072 Uiso 1 1 calc GR . .
H14B H -0.0274 0.5621 0.7706 0.072 Uiso 1 1 calc GR . .
H14C H 0.0877 0.5592 0.7666 0.072 Uiso 1 1 calc GR . .
C16 C -0.0262(6) 0.6783(3) 0.7009(4) 0.047(2) Uani 1 1 d . . .
C27 C 0.4040(7) 0.4555(3) 0.7070(5) 0.055(2) Uani 1 1 d . . .
H27 H 0.4179 0.4439 0.7494 0.066 Uiso 1 1 calc R . .
C51 C 0.2123(7) 0.7732(3) 0.6593(4) 0.053(2) Uani 1 1 d . . .
C17 C -0.0504(7) 0.7192(3) 0.7340(4) 0.053(2) Uani 1 1 d . . .
H17A H -0.0772 0.7121 0.7731 0.080 Uiso 1 1 calc GR . .
H17B H -0.0992 0.7356 0.7046 0.080 Uiso 1 1 calc GR . .
H17C H 0.0099 0.7361 0.7458 0.080 Uiso 1 1 calc GR . .
C37 C 0.4852(7) 0.6295(3) 0.6368(4) 0.052(2) Uani 1 1 d . . .
C43 C 0.6330(8) 0.6604(3) 0.6998(4) 0.059(3) Uani 1 1 d . . .
C01M C 0.3188(8) 0.8190(3) 0.7332(5) 0.072(3) Uani 1 1 d . . .
C73 C 0.3580(8) 1.0105(3) 0.3499(4) 0.064(3) Uani 1 1 d . . .
H73A H 0.3912 1.0355 0.3714 0.096 Uiso 1 1 calc GR . .
H73B H 0.2885 1.0105 0.3552 0.096 Uiso 1 1 calc GR . .
H73C H 0.3621 1.0113 0.3038 0.096 Uiso 1 1 calc GR . .
C29 C 0.2384(7) 0.4731(3) 0.7319(4) 0.063(3) Uani 1 1 d . . .
H29A H 0.2600 0.4925 0.7681 0.095 Uiso 1 1 calc GR . .
H29B H 0.2334 0.4441 0.7482 0.095 Uiso 1 1 calc GR . .
H29C H 0.1737 0.4822 0.7089 0.095 Uiso 1 1 calc GR . .
C63 C 0.8758(7) 0.7979(3) 0.4994(5) 0.066(3) Uani 1 1 d . . .
C52 C 0.1986(7) 0.7393(3) 0.6072(4) 0.065(3) Uani 1 1 d . . .
H52A H 0.2498 0.7424 0.5802 0.097 Uiso 1 1 calc GR . .
H52B H 0.1333 0.7425 0.5804 0.097 Uiso 1 1 calc GR . .
H52C H 0.2037 0.7110 0.6273 0.097 Uiso 1 1 calc GR . .
C50 C 0.1294(8) 0.7910(3) 0.6796(5) 0.063(3) Uani 1 1 d . . .
H50 H 0.0654 0.7817 0.6603 0.076 Uiso 1 1 calc R . .
C47 C 0.2304(10) 0.8357(3) 0.7525(5) 0.082(4) Uani 1 1 d . . .
H47 H 0.2365 0.8574 0.7844 0.098 Uiso 1 1 calc R . .
C25 C 0.4746(7) 0.4533(3) 0.6696(5) 0.061(3) Uani 1 1 d . . .
C24 C 0.4502(7) 0.4700(3) 0.6062(6) 0.070(3) Uani 1 1 d . . .
H24 H 0.4968 0.4677 0.5778 0.084 Uiso 1 1 calc R . .
C59 C 0.8726(8) 0.7522(3) 0.3861(5) 0.066(3) Uani 1 1 d . . .
H59 H 0.8712 0.7368 0.3471 0.080 Uiso 1 1 calc R . .
C38 C 0.3860(7) 0.6347(3) 0.5952(4) 0.059(3) Uani 1 1 d . . .
H38A H 0.3381 0.6445 0.6216 0.088 Uiso 1 1 calc GR . .
H38B H 0.3645 0.6072 0.5754 0.088 Uiso 1 1 calc GR . .
H38C H 0.3906 0.6556 0.5612 0.088 Uiso 1 1 calc GR . .
C42 C 0.6742(8) 0.6201(3) 0.7079(5) 0.071(3) Uani 1 1 d . . .
H42 H 0.7388 0.6165 0.7319 0.085 Uiso 1 1 calc R . .
C39 C 0.5297(9) 0.5901(3) 0.6455(5) 0.068(3) Uani 1 1 d . . .
H39 H 0.4953 0.5659 0.6259 0.081 Uiso 1 1 calc R . .
C48 C 0.1384(10) 0.8215(3) 0.7267(6) 0.079(4) Uani 1 1 d . . .
C60 C 0.9616(9) 0.7596(4) 0.4247(6) 0.077(4) Uani 1 1 d . . .
C23 C 0.3416(7) 0.5082(3) 0.5179(4) 0.062(3) Uani 1 1 d . . .
H23A H 0.2999 0.4887 0.4887 0.093 Uiso 1 1 calc GR . .
H23B H 0.4046 0.5123 0.5027 0.093 Uiso 1 1 calc GR . .
H23C H 0.3080 0.5357 0.5186 0.093 Uiso 1 1 calc GR . .
C40 C 0.6207(10) 0.5845(3) 0.6809(6) 0.082(3) Uani 1 1 d . . .
C58 C 0.6898(7) 0.7577(3) 0.3575(5) 0.064(3) Uani 1 1 d . . .
H58A H 0.6413 0.7462 0.3823 0.096 Uiso 1 1 calc GR . .
H58B H 0.7017 0.7368 0.3249 0.096 Uiso 1 1 calc GR . .
H58C H 0.6644 0.7841 0.3361 0.096 Uiso 1 1 calc GR . .
C1S C 0.2192(8) 0.8748(3) 0.5636(5) 0.067(3) Uani 1 1 d . U .
H1SA H 0.2200 0.8460 0.5830 0.080 Uiso 1 1 calc R . .
H1SB H 0.1581 0.8779 0.5314 0.080 Uiso 1 1 calc R . .
C62 C 0.9635(8) 0.7823(5) 0.4798(6) 0.096(4) Uani 1 1 d . . .
H62 H 1.0253 0.7880 0.5061 0.115 Uiso 1 1 calc R . .
P2 P 0.7204(10) 0.8376(5) 0.7209(6) 0.161(3) Uani 0.5 1 d D U P
C44 C 0.6888(8) 0.6987(3) 0.7305(6) 0.084(4) Uani 1 1 d . . .
H44A H 0.7017 0.7184 0.6967 0.126 Uiso 1 1 calc GR . .
H44B H 0.7516 0.6894 0.7560 0.126 Uiso 1 1 calc GR . .
H44C H 0.6493 0.7132 0.7587 0.126 Uiso 1 1 calc GR . .
C9S C 0.2987(14) 0.6894(7) 0.4379(10) 0.170(3) Uani 1 1 d . . .
H9SA H 0.2877 0.6850 0.4828 0.204 Uiso 1 1 calc R . .
H9SB H 0.2361 0.6852 0.4076 0.204 Uiso 1 1 calc R . .
C26 C 0.5723(7) 0.4333(3) 0.6906(6) 0.084(4) Uani 1 1 d . . .
H26A H 0.5902 0.4353 0.7377 0.126 Uiso 1 1 calc GR . .
H26B H 0.6221 0.4481 0.6704 0.126 Uiso 1 1 calc GR . .
H26C H 0.5695 0.4032 0.6777 0.126 Uiso 1 1 calc GR . .
C4S C 0.3294(12) 0.9245(4) 0.5455(7) 0.117(5) Uani 1 1 d . U .
H4SA H 0.4010 0.9261 0.5624 0.140 Uiso 1 1 calc R . .
H4SB H 0.3164 0.9401 0.5040 0.140 Uiso 1 1 calc R . .
C46 C 0.4199(9) 0.8356(4) 0.7623(5) 0.093(4) Uani 1 1 d . . .
H46A H 0.4664 0.8118 0.7702 0.140 Uiso 1 1 calc GR . .
H46B H 0.4161 0.8501 0.8031 0.140 Uiso 1 1 calc GR . .
H46C H 0.4426 0.8558 0.7323 0.140 Uiso 1 1 calc GR . .
C49 C 0.0480(10) 0.8399(4) 0.7499(7) 0.119(5) Uani 1 1 d . . .
H49A H 0.0173 0.8614 0.7192 0.178 Uiso 1 1 calc GR . .
H49B H 0.0679 0.8530 0.7924 0.178 Uiso 1 1 calc GR . .
H49C H 0.0005 0.8170 0.7531 0.178 Uiso 1 1 calc GR . .
C13S C 0.7513(11) 0.6108(4) 0.5498(7) 0.1163(19) Uani 1 1 d D . .
H13A H 0.6993 0.5897 0.5542 0.140 Uiso 1 1 calc R . .
H13B H 0.8001 0.6103 0.5903 0.140 Uiso 1 1 calc R . .
C16S C 0.7615(12) 0.6239(4) 0.4413(7) 0.1163(19) Uani 1 1 d . . .
H16A H 0.7044 0.6107 0.4133 0.140 Uiso 1 1 calc R . .
H16B H 0.8136 0.6313 0.4157 0.140 Uiso 1 1 calc R . .
C2S C 0.3430(14) 0.7307(7) 0.4293(10) 0.170(3) Uani 1 1 d . . .
H2SA H 0.2960 0.7484 0.3996 0.204 Uiso 1 1 calc R . .
H2SB H 0.3578 0.7456 0.4713 0.204 Uiso 1 1 calc R . .
F3 F 0.6622(17) 0.8121(7) 0.7586(9) 0.162(3) Uani 0.5 1 d . U P
C41 C 0.6692(12) 0.5400(4) 0.6900(7) 0.140(7) Uani 1 1 d . . .
H41A H 0.6284 0.5212 0.7119 0.210 Uiso 1 1 calc GR . .
H41B H 0.7350 0.5425 0.7162 0.210 Uiso 1 1 calc GR . .
H41C H 0.6749 0.5280 0.6477 0.210 Uiso 1 1 calc GR . .
C64 C 0.8808(9) 0.8230(5) 0.5622(5) 0.111(5) Uani 1 1 d . . .
H64A H 0.8380 0.8481 0.5546 0.167 Uiso 1 1 calc GR . .
H64B H 0.9489 0.8321 0.5774 0.167 Uiso 1 1 calc GR . .
H64C H 0.8586 0.8049 0.5950 0.167 Uiso 1 1 calc GR . .
F2 F 0.7338(16) 0.8060(7) 0.6815(9) 0.162(3) Uani 0.5 1 d . U P
F12 F 0.5728(12) 0.4269(6) 0.9692(8) 0.131(4) Uani 0.5 1 d . U P
C61 C 1.0562(9) 0.7426(5) 0.4059(7) 0.131(6) Uani 1 1 d . . .
H61A H 1.0451 0.7136 0.3891 0.197 Uiso 1 1 calc GR . .
H61B H 1.1084 0.7423 0.4439 0.197 Uiso 1 1 calc GR . .
H61C H 1.0761 0.7610 0.3726 0.197 Uiso 1 1 calc GR . .
C12S C 0.4284(14) 0.7256(7) 0.4044(10) 0.170(3) Uani 1 1 d . . .
H12A H 0.4743 0.7497 0.4161 0.204 Uiso 1 1 calc R . .
H12B H 0.4147 0.7224 0.3569 0.204 Uiso 1 1 calc R . .
C10S C 0.3767(12) 0.6632(6) 0.4223(10) 0.170(3) Uani 1 1 d D . .
H10A H 0.3798 0.6363 0.4474 0.204 Uiso 1 1 calc R . .
H10B H 0.3631 0.6558 0.3759 0.204 Uiso 1 1 calc R . .
F9 F 0.4714(11) 0.4707(5) 0.8915(9) 0.136(5) Uani 0.5 1 d . U P
C0AA C 0.2236(14) 0.9071(5) 0.6128(9) 0.155(7) Uani 1 1 d . U .
H0AA H 0.2595 0.8965 0.6547 0.186 Uiso 1 1 calc R . .
H0AB H 0.1565 0.9161 0.6183 0.186 Uiso 1 1 calc R . .
C3S C 0.2778(13) 0.9427(4) 0.5883(9) 0.149(7) Uani 1 1 d . U .
H3SA H 0.2312 0.9644 0.5667 0.179 Uiso 1 1 calc R . .
H3SB H 0.3230 0.9565 0.6240 0.179 Uiso 1 1 calc R . .
O11S O 0.4689(9) 0.6849(4) 0.4369(6) 0.170(3) Uani 1 1 d D . .
F10 F 0.5143(12) 0.4147(6) 0.8612(8) 0.130(4) Uani 0.5 1 d . U P
C14S C 0.7095(11) 0.6505(4) 0.5422(7) 0.1163(19) Uani 1 1 d D . .
H14D H 0.7388 0.6696 0.5778 0.140 Uiso 1 1 calc R . .
H14E H 0.6374 0.6489 0.5414 0.140 Uiso 1 1 calc R . .
C02Y C 0.5128(10) 0.6225(5) 0.8809(7) 0.119(2) Uani 1 1 d . . .
H02A H 0.4918 0.6309 0.9219 0.143 Uiso 1 1 calc R . .
H02B H 0.5335 0.6482 0.8593 0.143 Uiso 1 1 calc R . .
F6 F 0.6428(18) 0.8628(7) 0.6848(9) 0.162(3) Uani 0.5 1 d . U P
C3 C 0.5938(10) 0.5897(5) 0.8918(7) 0.119(2) Uani 1 1 d . . .
H3A H 0.6583 0.6039 0.8925 0.143 Uiso 1 1 calc R . .
H3B H 0.5947 0.5761 0.9344 0.143 Uiso 1 1 calc R . .
F8 F 0.6317(13) 0.4844(6) 0.9468(9) 0.148(5) Uani 0.5 1 d . U P
C5 C 0.4818(9) 0.5637(5) 0.8181(7) 0.119(2) Uani 1 1 d D . .
H5A H 0.4455 0.5381 0.8287 0.143 Uiso 1 1 calc R . .
H5B H 0.4752 0.5653 0.7705 0.143 Uiso 1 1 calc R . .
F11 F 0.6667(13) 0.4288(6) 0.8975(9) 0.143(5) Uani 0.5 1 d . U P
F4 F 0.7111(17) 0.8639(7) 0.7743(9) 0.162(3) Uani 0.5 1 d . U P
F5 F 0.7579(17) 0.8675(6) 0.6779(9) 0.162(3) Uani 0.5 1 d D U P
F7 F 0.5838(14) 0.4742(7) 0.8444(10) 0.167(5) Uani 0.5 1 d . U P
C4 C 0.5808(9) 0.5588(5) 0.8440(7) 0.119(2) Uani 1 1 d D . .
H4A H 0.6234 0.5642 0.8113 0.143 Uiso 1 1 calc R . .
H4B H 0.5945 0.5299 0.8624 0.143 Uiso 1 1 calc R . .
F1 F 0.7982(17) 0.8155(7) 0.7636(9) 0.162(3) Uani 0.5 1 d . U P
C15S C 0.7300(11) 0.6647(4) 0.4843(7) 0.1163(19) Uani 1 1 d . . .
H15A H 0.7847 0.6856 0.4919 0.140 Uiso 1 1 calc R . .
H15B H 0.6712 0.6792 0.4600 0.140 Uiso 1 1 calc R . .
O3S O 0.1595(10) 0.5836(4) 0.4194(6) 0.165(3) Uani 1 1 d . . .
C5S C 0.0471(15) 0.5908(6) 0.3823(10) 0.165(3) Uani 1 1 d . . .
H5SA H -0.0022 0.5864 0.4111 0.198 Uiso 1 1 calc R . .
H5SB H 0.0376 0.6192 0.3617 0.198 Uiso 1 1 calc R . .
C6S C 0.0458(15) 0.5550(6) 0.3331(10) 0.165(3) Uani 1 1 d . . .
H6SA H -0.0078 0.5343 0.3359 0.198 Uiso 1 1 calc R . .
H6SB H 0.0385 0.5663 0.2885 0.198 Uiso 1 1 calc R . .
C7S C 0.1459(14) 0.5355(6) 0.3542(10) 0.165(3) Uani 1 1 d . . .
H7SA H 0.1387 0.5108 0.3825 0.198 Uiso 1 1 calc R . .
H7SB H 0.1702 0.5245 0.3156 0.198 Uiso 1 1 calc R . .
C8S C 0.2182(16) 0.5635(6) 0.3878(10) 0.165(3) Uani 1 1 d . . .
H8SA H 0.2711 0.5481 0.4166 0.198 Uiso 1 1 calc R . .
H8SB H 0.2474 0.5824 0.3583 0.198 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Cu1 O1 104.2(4) . .
C1 Cu1 C2 108.5(3) . .
C77 Cu1 O1 101.1(4) 4_576 .
C77 Cu1 C1 117.1(3) 4_576 .
C77 Cu1 C2 120.5(3) 4_576 .
C2 Cu1 O1 102.7(4) . .
C1 N1 C6 171.1(8) . .
C77 N3 C66 164.5(7) . .
C2 N2 C30 170.7(7) . .
C02Y O1 Cu1 124.8(9) . .
C5 O1 Cu1 123.5(7) . .
C5 O1 C02Y 106.4(10) . .
C66 C55 C56 120.7(6) . .
C54 C55 C66 117.3(7) . .
C54 C55 C56 122.0(7) . .
N3 C66 C55 116.8(6) . .
C65 C66 N3 120.5(6) . .
C65 C66 C55 122.7(6) . .
C13S O4S C16S 110.5(9) . .
N1 C1 Cu1 168.7(7) . .
C11 C6 N1 117.4(7) . .
C7 C6 N1 118.8(7) . .
C7 C6 C11 123.7(7) . .
C11 C10 H10 118.4 . .
C11 C10 C9 123.2(7) . .
C9 C10 H10 118.4 . .
C66 C65 C68 123.0(6) . .
C66 C65 C67 118.0(7) . .
C67 C65 C68 119.0(7) . .
C6 C11 C12 121.4(6) . .
C10 C11 C6 116.8(7) . .
C10 C11 C12 121.7(7) . .
C10 C9 C9 121.6(9) . 3_566
C8 C9 C10 117.0(7) . .
C8 C9 C9 121.4(8) . 3_566
C1S O1S C4S 106.8(8) . .
C75 C68 C65 120.2(7) . .
C75 C68 C69 120.4(7) . .
C69 C68 C65 119.3(7) . .
C9 C8 H8 118.2 . .
C9 C8 C7 123.7(7) . .
C7 C8 H8 118.2 . .
N3 C77 Cu1 173.7(6) . 4_675
C6 C7 C8 115.4(7) . .
C6 C7 C21 123.6(7) . .
C8 C7 C21 121.0(7) . .
C34 C35 C36 118.1(7) . .
C34 C35 C30 117.8(7) . .
C30 C35 C36 124.1(7) . .
C68 C75 C74 118.0(7) . .
C68 C75 C76 122.4(7) . .
C74 C75 C76 119.6(7) . .
C74 C72 C71 116.7(7) . .
C74 C72 C73 120.0(8) . .
C71 C72 C73 123.3(8) . .
C30 C31 C45 121.4(7) . .
C32 C31 C30 117.9(7) . .
C32 C31 C45 120.6(7) . .
C19 C12 C11 120.2(6) . .
C19 C12 C13 120.4(7) . .
C13 C12 C11 119.4(7) . .
C55 C54 H54 118.5 . .
C55 C54 C53 123.0(7) . .
C53 C54 H54 118.5 . .
C75 C74 H74 118.4 . .
C72 C74 C75 123.2(7) . .
C72 C74 H74 118.4 . .
C65 C67 H67 119.3 . .
C65 C67 C53 121.4(7) . .
C53 C67 H67 119.3 . .
C35 C34 H34 119.2 . .
C35 C34 C33 121.7(7) . .
C33 C34 H34 119.2 . .
C68 C69 C70 121.6(7) . .
C71 C69 C68 118.6(7) . .
C71 C69 C70 119.8(8) . .
C54 C53 C67 117.4(7) . .
C54 C53 C33 121.8(7) . .
C67 C53 C33 120.8(7) . .
C37 C36 C35 119.9(8) . .
C43 C36 C35 118.1(8) . .
C43 C36 C37 121.8(8) . .
N2 C2 Cu1 166.9(6) . .
C57 C56 C55 121.1(8) . .
C57 C56 C63 120.9(8) . .
C63 C56 C55 117.9(8) . .
C28 C21 C7 121.4(7) . .
C28 C21 C22 118.7(8) . .
C22 C21 C7 119.9(7) . .
C34 C33 C53 119.1(7) . .
C32 C33 C34 118.0(7) . .
C32 C33 C53 122.9(7) . .
C35 C30 N2 116.9(7) . .
C31 C30 N2 120.7(7) . .
C31 C30 C35 122.3(7) . .
C31 C32 C33 122.2(7) . .
C31 C32 H32 118.9 . .
C33 C32 H32 118.9 . .
C21 C28 C27 119.8(8) . .
C21 C28 C29 121.9(8) . .
C27 C28 C29 118.3(8) . .
C12 C19 C20 122.1(7) . .
C18 C19 C12 118.7(7) . .
C18 C19 C20 119.3(7) . .
C51 C45 C31 118.4(7) . .
C01M C45 C31 121.1(9) . .
C01M C45 C51 120.5(9) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C13 C15 H15 118.3 . .
C16 C15 H15 118.3 . .
C16 C15 C13 123.3(8) . .
C72 C71 H71 118.4 . .
C69 C71 C72 123.1(8) . .
C69 C71 H71 118.4 . .
C12 C13 C14 122.3(7) . .
C15 C13 C12 118.1(7) . .
C15 C13 C14 119.6(7) . .
C56 C57 C59 119.1(9) . .
C56 C57 C58 121.7(8) . .
C59 C57 C58 119.2(9) . .
F12 P1 F10 96.9(11) . .
F12 P1 F8 83.6(11) . .
F9 P1 F12 103.3(11) . .
F9 P1 F10 81.2(10) . .
F9 P1 F8 99.7(11) . .
F10 P1 F8 178.8(12) . .
F11 P1 F12 90.3(10) . .
F11 P1 F9 164.7(12) . .
F11 P1 F10 90.4(11) . .
F11 P1 F8 88.5(11) . .
F11 P1 F7 85.7(12) . .
F7 P1 F12 172.3(12) . .
F7 P1 F9 81.5(11) . .
F7 P1 F10 89.7(11) . .
F7 P1 F8 89.7(13) . .
C21 C22 C23 121.7(8) . .
C24 C22 C21 119.3(9) . .
C24 C22 C23 119.0(8) . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70B 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C19 C18 H18 118.9 . .
C19 C18 C16 122.2(8) . .
C16 C18 H18 118.9 . .
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 . .
C15 C16 C18 117.3(7) . .
C15 C16 C17 122.5(7) . .
C18 C16 C17 120.0(7) . .
C28 C27 H27 118.3 . .
C25 C27 C28 123.4(9) . .
C25 C27 H27 118.3 . .
C45 C51 C52 121.0(8) . .
C50 C51 C45 119.6(9) . .
C50 C51 C52 119.4(9) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C36 C37 C38 121.9(8) . .
C39 C37 C36 117.0(9) . .
C39 C37 C38 120.9(9) . .
C36 C43 C42 119.1(9) . .
C36 C43 C44 120.5(8) . .
C42 C43 C44 120.4(9) . .
C45 C01M C47 117.2(10) . .
C45 C01M C46 121.4(9) . .
C47 C01M C46 121.3(9) . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73B 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C56 C63 C62 117.0(10) . .
C56 C63 C64 122.3(9) . .
C62 C63 C64 120.7(10) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C50 H50 119.3 . .
C48 C50 C51 121.4(11) . .
C48 C50 H50 119.3 . .
C01M C47 H47 118.7 . .
C48 C47 C01M 122.5(9) . .
C48 C47 H47 118.7 . .
C27 C25 C24 116.7(9) . .
C27 C25 C26 123.6(10) . .
C24 C25 C26 119.7(10) . .
C22 C24 C25 122.1(9) . .
C22 C24 H24 118.9 . .
C25 C24 H24 118.9 . .
C57 C59 H59 119.0 . .
C60 C59 C57 122.0(10) . .
C60 C59 H59 119.0 . .
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 . .
C43 C42 H42 119.9 . .
C43 C42 C40 120.1(10) . .
C40 C42 H42 119.9 . .
C37 C39 H39 118.8 . .
C40 C39 C37 122.4(10) . .
C40 C39 H39 118.8 . .
C50 C48 C49 121.2(13) . .
C47 C48 C50 118.8(9) . .
C47 C48 C49 120.0(12) . .
C59 C60 C61 120.3(12) . .
C62 C60 C59 118.8(10) . .
C62 C60 C61 120.9(13) . .
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 . .
C42 C40 C41 118.9(12) . .
C39 C40 C42 119.4(9) . .
C39 C40 C41 121.6(12) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O1S C1S H1SA 110.5 . .
O1S C1S H1SB 110.5 . .
O1S C1S C0AA 106.3(10) . .
H1SA C1S H1SB 108.7 . .
C0AA C1S H1SA 110.5 . .
C0AA C1S H1SB 110.5 . .
C63 C62 H62 118.9 . .
C60 C62 C63 122.2(11) . .
C60 C62 H62 118.9 . .
F2 P2 F3 94.3(15) . .
F2 P2 F6 104.6(15) . .
F2 P2 F4 166.4(17) . .
F2 P2 F5 89.7(14) . .
F2 P2 F1 82.1(14) . .
F6 P2 F3 99.4(15) . .
F6 P2 F5 68.1(13) . .
F6 P2 F1 173.4(15) . .
F4 P2 F3 76.0(13) . .
F4 P2 F6 86.6(14) . .
F4 P2 F5 101.9(15) . .
F4 P2 F1 86.7(13) . .
F5 P2 F3 167.5(17) . .
F1 P2 F3 79.3(14) . .
F1 P2 F5 113.0(16) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
H9SA C9S H9SB 109.8 . .
C2S C9S H9SA 112.2 . .
C2S C9S H9SB 112.2 . .
C10S C9S H9SA 112.2 . .
C10S C9S H9SB 112.2 . .
C10S C9S C2S 98.0(18) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O1S C4S H4SA 109.7 . .
O1S C4S H4SB 109.7 . .
H4SA C4S H4SB 108.2 . .
C3S C4S O1S 109.9(10) . .
C3S C4S H4SA 109.7 . .
C3S C4S H4SB 109.7 . .
C01M C46 H46A 109.5 . .
C01M C46 H46B 109.5 . .
C01M C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O4S C13S H13A 108.9 . .
O4S C13S H13B 108.9 . .
H13A C13S H13B 107.8 . .
C14S C13S O4S 113.2(13) . .
C14S C13S H13A 108.9 . .
C14S C13S H13B 108.9 . .
O4S C16S H16A 113.1 . .
O4S C16S H16B 113.1 . .
O4S C16S C15S 93.1(10) . .
H16A C16S H16B 110.5 . .
C15S C16S H16A 113.1 . .
C15S C16S H16B 113.1 . .
C9S C2S H2SA 109.6 . .
C9S C2S H2SB 109.6 . .
H2SA C2S H2SB 108.1 . .
C12S C2S C9S 110(2) . .
C12S C2S H2SA 109.6 . .
C12S C2S H2SB 109.6 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
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 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C2S C12S H12A 111.4 . .
C2S C12S H12B 111.4 . .
C2S C12S O11S 101.6(17) . .
H12A C12S H12B 109.3 . .
O11S C12S H12A 111.4 . .
O11S C12S H12B 111.4 . .
C9S C10S H10A 109.6 . .
C9S C10S H10B 109.6 . .
H10A C10S H10B 108.1 . .
O11S C10S C9S 110.2(18) . .
O11S C10S H10A 109.6 . .
O11S C10S H10B 109.6 . .
C1S C0AA H0AA 110.9 . .
C1S C0AA H0AB 110.9 . .
C1S C0AA C3S 104.2(11) . .
H0AA C0AA H0AB 108.9 . .
C3S C0AA H0AA 110.9 . .
C3S C0AA H0AB 110.9 . .
C4S C3S C0AA 105.1(11) . .
C4S C3S H3SA 110.7 . .
C4S C3S H3SB 110.7 . .
C0AA C3S H3SA 110.7 . .
C0AA C3S H3SB 110.7 . .
H3SA C3S H3SB 108.8 . .
C10S O11S C12S 93.6(13) . .
C13S C14S H14D 110.8 . .
C13S C14S H14E 110.8 . .
C13S C14S C15S 104.8(12) . .
H14D C14S H14E 108.9 . .
C15S C14S H14D 110.8 . .
C15S C14S H14E 110.8 . .
O1 C02Y H02A 111.4 . .
O1 C02Y H02B 111.4 . .
O1 C02Y C3 101.6(12) . .
H02A C02Y H02B 109.3 . .
C3 C02Y H02A 111.4 . .
C3 C02Y H02B 111.4 . .
C02Y C3 H3A 109.3 . .
C02Y C3 H3B 109.3 . .
H3A C3 H3B 108.0 . .
C4 C3 C02Y 111.4(11) . .
C4 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
O1 C5 H5A 108.6 . .
O1 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
C4 C5 O1 114.6(12) . .
C4 C5 H5A 108.6 . .
C4 C5 H5B 108.6 . .
C3 C4 H4A 111.4 . .
C3 C4 H4B 111.4 . .
C5 C4 C3 101.8(13) . .
C5 C4 H4A 111.4 . .
C5 C4 H4B 111.4 . .
H4A C4 H4B 109.3 . .
C16S C15S H15A 109.7 . .
C16S C15S H15B 109.7 . .
C14S C15S C16S 110.0(12) . .
C14S C15S H15A 109.7 . .
C14S C15S H15B 109.7 . .
H15A C15S H15B 108.2 . .
C8S O3S C5S 116.5(16) . .
O3S C5S H5SA 112.3 . .
O3S C5S H5SB 112.3 . .
H5SA C5S H5SB 109.9 . .
C6S C5S O3S 97.1(14) . .
C6S C5S H5SA 112.3 . .
C6S C5S H5SB 112.3 . .
C5S C6S H6SA 111.5 . .
C5S C6S H6SB 111.5 . .
H6SA C6S H6SB 109.3 . .
C7S C6S C5S 101.2(17) . .
C7S C6S H6SA 111.5 . .
C7S C6S H6SB 111.5 . .
C6S C7S H7SA 108.5 . .
C6S C7S H7SB 108.5 . .
H7SA C7S H7SB 107.5 . .
C8S C7S C6S 115.0(18) . .
C8S C7S H7SA 108.5 . .
C8S C7S H7SB 108.5 . .
O3S C8S C7S 96.4(18) . .
O3S C8S H8SA 112.5 . .
O3S C8S H8SB 112.5 . .
C7S C8S H8SA 112.5 . .
C7S C8S H8SB 112.5 . .
H8SA C8S H8SB 110.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 2.118(9) .
Cu1 C1 1.908(7) .
Cu1 C77 1.907(8) 4_576
Cu1 C2 1.931(8) .
N1 C1 1.154(9) .
N1 C6 1.412(10) .
N3 C66 1.395(9) .
N3 C77 1.176(9) .
N2 C2 1.144(9) .
N2 C30 1.410(10) .
O1 C02Y 1.421(15) .
O1 C5 1.410(16) .
C55 C66 1.401(10) .
C55 C54 1.365(10) .
C55 C56 1.521(10) .
C66 C65 1.384(10) .
O4S C13S 1.401(14) .
O4S C16S 1.453(15) .
C6 C11 1.402(11) .
C6 C7 1.385(10) .
C10 H10 0.9500 .
C10 C11 1.359(10) .
C10 C9 1.399(10) .
C65 C68 1.503(10) .
C65 C67 1.385(10) .
C11 C12 1.509(10) .
C9 C9 1.501(14) 3_566
C9 C8 1.373(10) .
O1S C1S 1.364(11) .
O1S C4S 1.438(12) .
C68 C75 1.397(10) .
C68 C69 1.424(11) .
C8 H8 0.9500 .
C8 C7 1.401(10) .
C77 Cu1 1.907(8) 4_675
C7 C21 1.492(11) .
C35 C34 1.385(10) .
C35 C36 1.509(11) .
C35 C30 1.401(11) .
C75 C74 1.411(11) .
C75 C76 1.491(11) .
C72 C74 1.392(12) .
C72 C71 1.399(11) .
C72 C73 1.498(11) .
C31 C30 1.397(11) .
C31 C32 1.385(10) .
C31 C45 1.487(11) .
C12 C19 1.384(11) .
C12 C13 1.417(10) .
C54 H54 0.9500 .
C54 C53 1.395(10) .
C74 H74 0.9500 .
C67 H67 0.9500 .
C67 C53 1.413(10) .
C34 H34 0.9500 .
C34 C33 1.416(11) .
C69 C71 1.380(10) .
C69 C70 1.502(11) .
C53 C33 1.483(10) .
C36 C37 1.419(12) .
C36 C43 1.365(12) .
C56 C57 1.383(12) .
C56 C63 1.397(12) .
C21 C28 1.394(11) .
C21 C22 1.409(12) .
C33 C32 1.390(10) .
C32 H32 0.9500 .
C28 C27 1.398(12) .
C28 C29 1.492(12) .
C19 C20 1.521(11) .
C19 C18 1.382(11) .
C45 C51 1.409(12) .
C45 C01M 1.377(12) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C15 H15 0.9500 .
C15 C13 1.380(10) .
C15 C16 1.360(11) .
C71 H71 0.9500 .
C13 C14 1.514(11) .
C57 C59 1.386(12) .
C57 C58 1.498(13) .
P1 F12 1.538(18) .
P1 F9 1.513(16) .
P1 F10 1.545(19) .
P1 F8 1.56(2) .
P1 F11 1.484(18) .
P1 F7 1.51(2) .
C22 C24 1.389(13) .
C22 C23 1.494(12) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C18 H18 0.9500 .
C18 C16 1.408(11) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C16 C17 1.522(11) .
C27 H27 0.9500 .
C27 C25 1.349(13) .
C51 C52 1.516(13) .
C51 C50 1.399(12) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C37 C38 1.499(13) .
C37 C39 1.380(12) .
C43 C42 1.386(13) .
C43 C44 1.510(13) .
C01M C47 1.442(15) .
C01M C46 1.513(15) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C63 C62 1.425(15) .
C63 C64 1.528(15) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C50 H50 0.9500 .
C50 C48 1.367(15) .
C47 H47 0.9500 .
C47 C48 1.364(16) .
C25 C24 1.419(14) .
C25 C26 1.482(13) .
C24 H24 0.9500 .
C59 H59 0.9500 .
C59 C60 1.369(16) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C42 H42 0.9500 .
C42 C40 1.404(15) .
C39 H39 0.9500 .
C39 C40 1.354(15) .
C48 C49 1.523(14) .
C60 C62 1.354(17) .
C60 C61 1.517(14) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C40 C41 1.546(15) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C1S C0AA 1.442(16) .
C62 H62 0.9500 .
P2 F3 1.46(2) .
P2 F2 1.33(2) .
P2 F6 1.44(2) .
P2 F4 1.42(2) .
P2 F5 1.456(15) .
P2 F1 1.45(2) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C9S H9SA 0.9900 .
C9S H9SB 0.9900 .
C9S C2S 1.46(2) .
C9S C10S 1.43(2) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
C4S C3S 1.362(16) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C13S H13A 0.9900 .
C13S H13B 0.9900 .
C13S C14S 1.368(13) .
C16S H16A 0.9900 .
C16S H16B 0.9900 .
C16S C15S 1.666(16) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C2S C12S 1.37(2) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C12S H12A 0.9900 .
C12S H12B 0.9900 .
C12S O11S 1.51(2) .
C10S H10A 0.9900 .
C10S H10B 0.9900 .
C10S O11S 1.426(14) .
C0AA H0AA 0.9900 .
C0AA H0AB 0.9900 .
C0AA C3S 1.482(17) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C14S H14D 0.9900 .
C14S H14E 0.9900 .
C14S C15S 1.370(17) .
C02Y H02A 0.9900 .
C02Y H02B 0.9900 .
C02Y C3 1.505(18) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.387(17) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C4 1.386(13) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C15S H15A 0.9900 .
C15S H15B 0.9900 .
O3S C5S 1.63(2) .
O3S C8S 1.293(19) .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
C5S C6S 1.53(2) .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
C6S C7S 1.50(2) .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C7S C8S 1.42(2) .
C8S H8SA 0.9900 .
C8S H8SB 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cu1 O1 C02Y C3 -168.6(9) . .
Cu1 O1 C5 C4 158.7(11) . .
N1 C6 C11 C10 178.6(6) . .
N1 C6 C11 C12 0.3(10) . .
N1 C6 C7 C8 -179.0(6) . .
N1 C6 C7 C21 0.6(11) . .
N3 C66 C65 C68 -4.0(11) . .
N3 C66 C65 C67 175.8(7) . .
O1 C02Y C3 C4 21.1(18) . .
O1 C5 C4 C3 9.6(19) . .
C55 C66 C65 C68 176.6(7) . .
C55 C66 C65 C67 -3.7(11) . .
C55 C54 C53 C67 -5.0(12) . .
C55 C54 C53 C33 175.3(7) . .
C55 C56 C57 C59 -179.5(7) . .
C55 C56 C57 C58 2.7(12) . .
C55 C56 C63 C62 179.8(8) . .
C55 C56 C63 C64 -1.8(14) . .
C66 C55 C54 C53 2.7(12) . .
C66 C55 C56 C57 -76.7(10) . .
C66 C55 C56 C63 106.4(9) . .
C66 C65 C68 C75 -66.4(10) . .
C66 C65 C68 C69 114.7(8) . .
C66 C65 C67 C53 1.3(11) . .
O4S C13S C14S C15S 0(2) . .
O4S C16S C15S C14S -27.1(16) . .
C6 C11 C12 C19 109.9(9) . .
C6 C11 C12 C13 -69.8(10) . .
C6 C7 C21 C28 67.3(11) . .
C6 C7 C21 C22 -114.7(9) . .
C10 C11 C12 C19 -68.4(10) . .
C10 C11 C12 C13 111.9(8) . .
C10 C9 C8 C7 -1.0(11) . .
C65 C68 C75 C74 -177.7(6) . .
C65 C68 C75 C76 0.4(10) . .
C65 C68 C69 C71 179.0(7) . .
C65 C68 C69 C70 1.8(11) . .
C65 C67 C53 C54 2.8(11) . .
C65 C67 C53 C33 -177.4(7) . .
C11 C6 C7 C8 4.0(11) . .
C11 C6 C7 C21 -176.4(7) . .
C11 C10 C9 C9 -179.2(8) . 3_566
C11 C10 C9 C8 0.7(11) . .
C11 C12 C19 C20 -0.3(12) . .
C11 C12 C19 C18 -179.5(7) . .
C11 C12 C13 C15 178.2(7) . .
C11 C12 C13 C14 -3.3(11) . .
C9 C10 C11 C6 1.9(11) . .
C9 C10 C11 C12 -179.8(7) . .
C9 C9 C8 C7 178.9(8) 3_566 .
C9 C8 C7 C6 -1.2(11) . .
C9 C8 C7 C21 179.2(7) . .
O1S C1S C0AA C3S 28.5(18) . .
O1S C4S C3S C0AA 8(2) . .
C68 C65 C67 C53 -179.0(7) . .
C68 C75 C74 C72 -2.1(11) . .
C68 C69 C71 C72 -0.5(11) . .
C8 C7 C21 C28 -113.1(9) . .
C8 C7 C21 C22 64.9(10) . .
C77 N3 C66 C55 18(3) . .
C77 N3 C66 C65 -161(3) . .
C7 C6 C11 C10 -4.3(11) . .
C7 C6 C11 C12 177.3(7) . .
C7 C21 C28 C27 179.8(7) . .
C7 C21 C28 C29 0.8(12) . .
C7 C21 C22 C24 -178.1(8) . .
C7 C21 C22 C23 1.9(12) . .
C35 C34 C33 C53 -179.9(7) . .
C35 C34 C33 C32 -2.5(12) . .
C35 C36 C37 C38 -2.7(12) . .
C35 C36 C37 C39 171.9(8) . .
C35 C36 C43 C42 -172.8(8) . .
C35 C36 C43 C44 7.9(13) . .
C75 C68 C69 C71 0.0(11) . .
C75 C68 C69 C70 -177.1(7) . .
C31 C45 C51 C52 2.1(11) . .
C31 C45 C51 C50 -176.7(7) . .
C31 C45 C01M C47 177.3(8) . .
C31 C45 C01M C46 -2.0(14) . .
C12 C19 C18 C16 0.8(12) . .
C54 C55 C66 N3 -177.7(7) . .
C54 C55 C66 C65 1.8(11) . .
C54 C55 C56 C57 102.1(9) . .
C54 C55 C56 C63 -74.8(11) . .
C54 C53 C33 C34 -19.4(12) . .
C54 C53 C33 C32 163.4(8) . .
C74 C72 C71 C69 -0.3(11) . .
C67 C65 C68 C75 113.9(8) . .
C67 C65 C68 C69 -65.0(9) . .
C67 C53 C33 C34 160.9(7) . .
C67 C53 C33 C32 -16.4(12) . .
C34 C35 C36 C37 -102.8(9) . .
C34 C35 C36 C43 71.9(11) . .
C34 C35 C30 N2 178.6(7) . .
C34 C35 C30 C31 0.3(12) . .
C34 C33 C32 C31 -0.7(12) . .
C69 C68 C75 C74 1.2(10) . .
C69 C68 C75 C76 179.4(7) . .
C53 C33 C32 C31 176.6(7) . .
C36 C35 C34 C33 -177.6(8) . .
C36 C35 C30 N2 -1.2(12) . .
C36 C35 C30 C31 -179.5(8) . .
C36 C37 C39 C40 3.0(14) . .
C36 C43 C42 C40 -1.3(15) . .
C56 C55 C66 N3 1.1(11) . .
C56 C55 C66 C65 -179.4(7) . .
C56 C55 C54 C53 -176.0(8) . .
C56 C57 C59 C60 1.8(13) . .
C56 C63 C62 C60 -2.2(16) . .
C21 C28 C27 C25 -1.0(13) . .
C21 C22 C24 C25 -2.6(14) . .
C30 C35 C34 C33 2.7(12) . .
C30 C35 C36 C37 77.0(11) . .
C30 C35 C36 C43 -108.3(10) . .
C30 C31 C32 C33 3.4(12) . .
C30 C31 C45 C51 -74.6(10) . .
C30 C31 C45 C01M 108.6(10) . .
C32 C31 C30 N2 178.5(7) . .
C32 C31 C30 C35 -3.3(12) . .
C32 C31 C45 C51 102.2(9) . .
C32 C31 C45 C01M -74.6(11) . .
C28 C21 C22 C24 -0.1(12) . .
C28 C21 C22 C23 179.9(8) . .
C28 C27 C25 C24 -1.6(14) . .
C28 C27 C25 C26 -179.2(9) . .
C19 C12 C13 C15 -1.5(11) . .
C19 C12 C13 C14 177.0(7) . .
C19 C18 C16 C15 -0.5(12) . .
C19 C18 C16 C17 175.1(8) . .
C45 C31 C30 N2 -4.7(12) . .
C45 C31 C30 C35 173.6(8) . .
C45 C31 C32 C33 -173.4(8) . .
C45 C51 C50 C48 -1.5(13) . .
C45 C01M C47 C48 0.2(15) . .
C20 C19 C18 C16 -178.4(8) . .
C76 C75 C74 C72 179.7(7) . .
C71 C72 C74 C75 1.6(11) . .
C13 C12 C19 C20 179.4(8) . .
C13 C12 C19 C18 0.2(12) . .
C13 C15 C16 C18 -0.9(12) . .
C13 C15 C16 C17 -176.3(8) . .
C57 C56 C63 C62 2.9(13) . .
C57 C56 C63 C64 -178.7(10) . .
C57 C59 C60 C62 -1.0(15) . .
C57 C59 C60 C61 178.9(10) . .
C22 C21 C28 C27 1.8(12) . .
C22 C21 C28 C29 -177.1(8) . .
C70 C69 C71 C72 176.7(8) . .
C16 C15 C13 C12 1.9(12) . .
C16 C15 C13 C14 -176.7(8) . .
C27 C25 C24 C22 3.4(14) . .
C51 C45 C01M C47 0.6(13) . .
C51 C45 C01M C46 -178.7(9) . .
C51 C50 C48 C47 2.2(14) . .
C51 C50 C48 C49 -178.2(9) . .
C37 C36 C43 C42 1.8(14) . .
C37 C36 C43 C44 -177.5(9) . .
C37 C39 C40 C42 -2.6(17) . .
C37 C39 C40 C41 180.0(11) . .
C43 C36 C37 C38 -177.2(8) . .
C43 C36 C37 C39 -2.6(13) . .
C43 C42 C40 C39 1.7(17) . .
C43 C42 C40 C41 179.2(11) . .
C01M C45 C51 C52 178.9(8) . .
C01M C45 C51 C50 0.1(12) . .
C01M C47 C48 C50 -1.6(15) . .
C01M C47 C48 C49 178.9(10) . .
C73 C72 C74 C75 -177.8(7) . .
C73 C72 C71 C69 179.1(7) . .
C29 C28 C27 C25 178.0(9) . .
C63 C56 C57 C59 -2.7(12) . .
C63 C56 C57 C58 179.4(8) . .
C52 C51 C50 C48 179.6(8) . .
C59 C60 C62 C63 1.3(17) . .
C38 C37 C39 C40 177.6(9) . .
C23 C22 C24 C25 177.5(9) . .
C58 C57 C59 C60 179.7(9) . .
C1S O1S C4S C3S 10.1(18) . .
C1S C0AA C3S C4S -22(2) . .
C44 C43 C42 C40 178.0(10) . .
C9S C2S C12S O11S -35(2) . .
C9S C10S O11S C12S -47.0(19) . .
C26 C25 C24 C22 -178.9(9) . .
C4S O1S C1S C0AA -24.1(15) . .
C46 C01M C47 C48 179.4(10) . .
C13S O4S C16S C15S 26.0(14) . .
C13S C14S C15S C16S 17.7(19) . .
C16S O4S C13S C14S -20.2(19) . .
C2S C9S C10S O11S 28(2) . .
C2S C12S O11S C10S 47.5(19) . .
C64 C63 C62 C60 179.4(11) . .
C61 C60 C62 C63 -178.7(11) . .
C10S C9S C2S C12S 7(2) . .
C02Y O1 C5 C4 3.5(18) . .
C02Y C3 C4 C5 -18.7(19) . .
C5 O1 C02Y C3 -13.8(15) . .
O3S C5S C6S C7S 3.4(18) . .
C5S O3S C8S C7S -35(2) . .
C5S C6S C7S C8S -26(2) . .
C6S C7S C8S O3S 38(2) . .
C8S O3S C5S C6S 21(2) . .
