#------------------------------------------------------------------------------
#$Date: 2019-11-14 01:48:33 +0200 (Thu, 14 Nov 2019) $
#$Revision: 227722 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/91/4129100.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_4129100
loop_
_publ_author_name
'Heskia, Alice'
'Maris, Thierry'
'Aguiar, Pedro M.'
'Wuest, James D.'
_publ_section_title
;
 Building Large Structures with Curved Aromatic Surfaces by Complexing
 Metals with Phosphangulene.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b08179
_journal_year                    2019
_chemical_formula_moiety         'C72 H36 Cl2 Cu2 O12 P4'
_chemical_formula_sum            'C72 H36 Cl2 Cu2 O12 P4'
_chemical_formula_weight         1414.87
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.042(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1132(3)
_cell_length_b                   13.9653(3)
_cell_length_c                   18.1189(4)
_cell_measurement_reflns_used    9378
_cell_measurement_temperature    150
_cell_measurement_theta_max      60.669
_cell_measurement_theta_min      3.412
_cell_volume                     2930.49(12)
_computing_cell_refinement
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47052
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.638
_diffrn_reflns_theta_min         3.410
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    5.537
_exptl_absorpt_correction_T_max  0.3250
_exptl_absorpt_correction_T_min  0.2029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0966 before and 0.0408 after correction.
The Ratio of minimum to maximum transmission is 0.6243.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1432
_exptl_crystal_recrystallization_method 'crystallized from EtOH'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0072(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0285
_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)+(0.0480P)²+1.2765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6539
_reflns_number_total             6726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b08179_si_005.cif
_cod_data_source_block           jw1901
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4129100
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.682
_shelx_estimated_absorpt_t_min   0.436
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C16(H16), C17(H17),
 C18(H18), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C33(H33),
  C34(H34), C35(H35)
;
_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
Cu1 Cu 0.53502(2) 0.45724(2) 0.42998(2) 0.01866(8) Uani 1 1 d .
P1 P 0.57089(3) 0.57372(3) 0.35128(2) 0.01719(9) Uani 1 1 d .
O1 O 0.82347(9) 0.57778(8) 0.36272(6) 0.0256(2) Uani 1 1 d .
Cl1 Cl 0.35408(3) 0.48747(3) 0.44537(2) 0.02348(9) Uani 1 1 d .
C1 C 0.63216(13) 0.56277(10) 0.27267(8) 0.0188(3) Uani 1 1 d .
P2 P 0.58897(3) 0.31366(2) 0.39733(2) 0.01647(9) Uani 1 1 d .
C2 C 0.75176(13) 0.56538(10) 0.28749(9) 0.0205(3) Uani 1 1 d .
O2 O 0.44253(9) 0.58218(8) 0.18154(6) 0.0248(2) Uani 1 1 d .
C3 C 0.80092(14) 0.55730(11) 0.22744(10) 0.0243(3) Uani 1 1 d .
H3 H 0.882380 0.557189 0.237268 0.029 Uiso 1 1 calc R
O3 O 0.51963(9) 0.75750(9) 0.42001(6) 0.0245(2) Uani 1 1 d .
O4 O 0.55320(9) 0.31553(8) 0.22562(6) 0.0241(2) Uani 1 1 d .
C4 C 0.72762(15) 0.54937(11) 0.15252(10) 0.0261(3) Uani 1 1 d .
H4 H 0.760196 0.539255 0.111413 0.031 Uiso 1 1 calc R
C5 C 0.60799(15) 0.55577(11) 0.13583(9) 0.0249(3) Uani 1 1 d .
H5 H 0.559580 0.553310 0.084056 0.030 Uiso 1 1 calc R
O5 O 0.47908(9) 0.13204(8) 0.43091(6) 0.0213(2) Uani 1 1 d .
C6 C 0.56146(13) 0.56586(11) 0.19693(9) 0.0210(3) Uani 1 1 d .
O6 O 0.84362(9) 0.29199(8) 0.47232(6) 0.0239(2) Uani 1 1 d .
C7 C 0.46586(12) 0.66146(10) 0.30374(8) 0.0187(3) Uani 1 1 d .
C8 C 0.41327(12) 0.65621(11) 0.22455(8) 0.0213(3) Uani 1 1 d .
C9 C 0.33465(13) 0.72518(13) 0.18731(9) 0.0264(3) Uani 1 1 d .
H9 H 0.297051 0.720757 0.133471 0.032 Uiso 1 1 calc R
C10 C 0.31171(14) 0.80127(13) 0.23035(10) 0.0301(3) Uani 1 1 d .
H10 H 0.254676 0.847051 0.205954 0.036 Uiso 1 1 calc R
C11 C 0.37077(14) 0.81157(12) 0.30849(10) 0.0271(3) Uani 1 1 d .
H11 H 0.356441 0.865045 0.336772 0.033 Uiso 1 1 calc R
C12 C 0.45058(12) 0.74264(11) 0.34416(8) 0.0215(3) Uani 1 1 d .
C13 C 0.78972(13) 0.64974(11) 0.40516(8) 0.0220(3) Uani 1 1 d .
C14 C 0.67441(12) 0.65999(10) 0.40203(8) 0.0188(3) Uani 1 1 d .
C15 C 0.63753(13) 0.74081(11) 0.43267(8) 0.0208(3) Uani 1 1 d .
C16 C 0.71748(15) 0.80608(12) 0.47490(9) 0.0279(3) Uani 1 1 d .
H16 H 0.693382 0.861031 0.496971 0.033 Uiso 1 1 calc R
C17 C 0.83444(15) 0.78904(13) 0.48420(9) 0.0310(4) Uani 1 1 d .
H17 H 0.890196 0.831021 0.515911 0.037 Uiso 1 1 calc R
C18 C 0.87188(14) 0.71260(13) 0.44853(9) 0.0286(3) Uani 1 1 d .
H18 H 0.951564 0.703732 0.453761 0.034 Uiso 1 1 calc R
C19 C 0.49927(12) 0.23362(10) 0.32738(8) 0.0182(3) Uani 1 1 d .
C20 C 0.48945(12) 0.24459(11) 0.24944(8) 0.0213(3) Uani 1 1 d .
C21 C 0.41933(14) 0.18375(12) 0.19498(9) 0.0263(3) Uani 1 1 d .
H21 H 0.409579 0.193000 0.141500 0.032 Uiso 1 1 calc R
C22 C 0.36362(14) 0.10902(12) 0.22014(10) 0.0284(3) Uani 1 1 d .
H22 H 0.311729 0.069475 0.183143 0.034 Uiso 1 1 calc R
C23 C 0.38237(13) 0.09083(11) 0.29884(9) 0.0252(3) Uani 1 1 d .
H23 H 0.347457 0.037349 0.315491 0.030 Uiso 1 1 calc R
C24 C 0.45295(12) 0.15255(10) 0.35177(8) 0.0194(3) Uani 1 1 d .
C25 C 0.69955(12) 0.31944(10) 0.34993(8) 0.0182(3) Uani 1 1 d .
C26 C 0.66965(13) 0.32151(10) 0.26962(8) 0.0198(3) Uani 1 1 d .
C27 C 0.75452(14) 0.32788(11) 0.23255(9) 0.0242(3) Uani 1 1 d .
H27 H 0.734824 0.330943 0.177849 0.029 Uiso 1 1 calc R
C28 C 0.86960(14) 0.32966(11) 0.27769(10) 0.0263(3) Uani 1 1 d .
H28 H 0.928179 0.338326 0.253075 0.032 Uiso 1 1 calc R
C29 C 0.90155(13) 0.31918(11) 0.35747(10) 0.0254(3) Uani 1 1 d .
H29 H 0.980591 0.317432 0.386911 0.031 Uiso 1 1 calc R
C30 C 0.81465(12) 0.31136(10) 0.39289(8) 0.0204(3) Uani 1 1 d .
C31 C 0.65872(12) 0.21977(10) 0.46218(8) 0.0176(3) Uani 1 1 d .
C32 C 0.59613(12) 0.14006(10) 0.47200(8) 0.0188(3) Uani 1 1 d .
C33 C 0.64949(14) 0.06609(11) 0.52054(9) 0.0224(3) Uani 1 1 d .
H33 H 0.606377 0.012391 0.528725 0.027 Uiso 1 1 calc R
C34 C 0.76789(14) 0.07236(12) 0.55705(8) 0.0246(3) Uani 1 1 d .
H34 H 0.804334 0.024145 0.592919 0.029 Uiso 1 1 calc R
C35 C 0.83403(13) 0.14742(12) 0.54230(8) 0.0236(3) Uani 1 1 d .
H35 H 0.915252 0.149009 0.565430 0.028 Uiso 1 1 calc R
C36 C 0.77822(12) 0.21988(11) 0.49293(8) 0.0200(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7968 3.6874 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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_3
P1 Cu1 Cl1 107.658(15) .
P1 Cu1 Cl1 101.672(15) 3_666
Cl1 Cu1 Cl1 96.677(13) 3_666
P2 Cu1 P1 110.385(15) .
P2 Cu1 Cl1 114.292(15) 3_666
P2 Cu1 Cl1 123.467(16) .
C1 P1 Cu1 129.22(5) .
C7 P1 Cu1 123.19(5) .
C7 P1 C1 94.42(7) .
C14 P1 Cu1 113.05(5) .
C14 P1 C1 94.29(7) .
C14 P1 C7 94.50(7) .
C2 O1 C13 115.34(11) .
Cu1 Cl1 Cu1 83.325(13) 3_666
C2 C1 P1 119.53(11) .
C6 C1 P1 120.18(11) .
C6 C1 C2 119.62(13) .
C19 P2 Cu1 125.43(5) .
C19 P2 C31 94.51(6) .
C25 P2 Cu1 113.75(5) .
C25 P2 C19 94.15(6) .
C25 P2 C31 94.13(6) .
C31 P2 Cu1 126.69(5) .
C1 C2 O1 120.35(13) .
C3 C2 O1 119.20(14) .
C3 C2 C1 120.43(14) .
C8 O2 C6 114.93(11) .
C2 C3 H3 120.9 .
C2 C3 C4 118.23(15) .
C4 C3 H3 120.9 .
C15 O3 C12 115.11(11) .
C20 O4 C26 114.84(11) .
C3 C4 H4 118.9 .
C3 C4 C5 122.14(14) .
C5 C4 H4 118.9 .
C4 C5 H5 120.9 .
C6 C5 C4 118.20(15) .
C6 C5 H5 120.9 .
C32 O5 C24 114.64(10) .
C1 C6 O2 120.07(13) .
C5 C6 C1 120.51(14) .
C5 C6 O2 119.39(14) .
C36 O6 C30 114.93(11) .
C8 C7 P1 120.34(11) .
C8 C7 C12 119.65(14) .
C12 C7 P1 119.26(11) .
C7 C8 O2 119.92(13) .
C9 C8 O2 119.51(13) .
C9 C8 C7 120.55(14) .
C8 C9 H9 120.7 .
C8 C9 C10 118.67(14) .
C10 C9 H9 120.7 .
C9 C10 H10 119.3 .
C9 C10 C11 121.33(15) .
C11 C10 H10 119.3 .
C10 C11 H11 120.6 .
C12 C11 C10 118.89(15) .
C12 C11 H11 120.6 .
C7 C12 O3 120.30(13) .
C11 C12 O3 119.37(14) .
C11 C12 C7 120.26(14) .
C14 C13 O1 120.31(13) .
C18 C13 O1 119.37(13) .
C18 C13 C14 120.29(14) .
C13 C14 P1 119.82(11) .
C15 C14 P1 119.63(11) .
C15 C14 C13 120.35(13) .
C14 C15 O3 120.20(13) .
C16 C15 O3 119.73(14) .
C16 C15 C14 120.06(14) .
C15 C16 H16 120.8 .
C15 C16 C17 118.33(15) .
C17 C16 H16 120.8 .
C16 C17 H17 118.9 .
C18 C17 C16 122.13(15) .
C18 C17 H17 118.9 .
C13 C18 C17 118.16(15) .
C13 C18 H18 120.9 .
C17 C18 H18 120.9 .
C20 C19 P2 120.12(11) .
C20 C19 C24 119.31(13) .
C24 C19 P2 119.91(11) .
C19 C20 O4 120.02(13) .
C21 C20 O4 119.47(13) .
C21 C20 C19 120.47(14) .
C20 C21 H21 120.6 .
C20 C21 C22 118.76(14) .
C22 C21 H21 120.6 .
C21 C22 H22 119.3 .
C21 C22 C23 121.39(14) .
C23 C22 H22 119.3 .
C22 C23 H23 120.8 .
C24 C23 C22 118.42(14) .
C24 C23 H23 120.8 .
C19 C24 O5 119.93(13) .
C23 C24 O5 119.30(13) .
C23 C24 C19 120.76(14) .
C26 C25 P2 119.96(11) .
C30 C25 P2 119.76(11) .
C30 C25 C26 119.91(13) .
C25 C26 O4 120.14(13) .
C27 C26 O4 119.53(13) .
C27 C26 C25 120.32(14) .
C26 C27 H27 120.9 .
C26 C27 C28 118.23(14) .
C28 C27 H27 120.9 .
C27 C28 H28 118.9 .
C29 C28 C27 122.26(14) .
C29 C28 H28 118.9 .
C28 C29 H29 120.9 .
C30 C29 C28 118.11(14) .
C30 C29 H29 120.9 .
C25 C30 O6 119.92(13) .
C25 C30 C29 120.48(14) .
C29 C30 O6 119.56(13) .
C32 C31 P2 119.95(11) .
C32 C31 C36 119.57(13) .
C36 C31 P2 119.72(11) .
C31 C32 O5 120.17(12) .
C31 C32 C33 120.53(13) .
C33 C32 O5 119.26(13) .
C32 C33 H33 120.8 .
C32 C33 C34 118.49(14) .
C34 C33 H33 120.8 .
C33 C34 H34 119.1 .
C35 C34 C33 121.72(14) .
C35 C34 H34 119.1 .
C34 C35 H35 120.9 .
C36 C35 C34 118.28(14) .
C36 C35 H35 120.9 .
C31 C36 O6 119.91(13) .
C35 C36 O6 119.36(13) .
C35 C36 C31 120.70(14) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 P1 2.2871(4) .
Cu1 Cl1 2.3923(4) 3_666
Cu1 Cl1 2.3277(4) .
Cu1 P2 2.2416(4) .
P1 C1 1.7951(14) .
P1 C7 1.7944(15) .
P1 C14 1.7871(14) .
O1 C2 1.3959(18) .
O1 C13 1.3973(18) .
C1 C2 1.394(2) .
C1 C6 1.389(2) .
P2 C19 1.7969(14) .
P2 C25 1.7924(14) .
P2 C31 1.7978(14) .
C2 C3 1.389(2) .
O2 C6 1.4035(18) .
O2 C8 1.4013(18) .
C3 H3 0.9500 .
C3 C4 1.392(2) .
O3 C12 1.3992(17) .
O3 C15 1.3980(18) .
O4 C20 1.3998(18) .
O4 C26 1.4046(17) .
C4 H4 0.9500 .
C4 C5 1.394(2) .
C5 H5 0.9500 .
C5 C6 1.389(2) .
O5 C24 1.4043(17) .
O5 C32 1.3995(17) .
O6 C30 1.4040(18) .
O6 C36 1.3981(18) .
C7 C8 1.3907(19) .
C7 C12 1.391(2) .
C8 C9 1.383(2) .
C9 H9 0.9500 .
C9 C10 1.393(2) .
C10 H10 0.9500 .
C10 C11 1.394(2) .
C11 H11 0.9500 .
C11 C12 1.383(2) .
C13 C14 1.389(2) .
C13 C18 1.386(2) .
C14 C15 1.388(2) .
C15 C16 1.386(2) .
C16 H16 0.9500 .
C16 C17 1.397(2) .
C17 H17 0.9500 .
C17 C18 1.391(2) .
C18 H18 0.9500 .
C19 C20 1.390(2) .
C19 C24 1.392(2) .
C20 C21 1.388(2) .
C21 H21 0.9500 .
C21 C22 1.390(2) .
C22 H22 0.9500 .
C22 C23 1.400(2) .
C23 H23 0.9500 .
C23 C24 1.383(2) .
C25 C26 1.3930(19) .
C25 C30 1.388(2) .
C26 C27 1.386(2) .
C27 H27 0.9500 .
C27 C28 1.394(2) .
C28 H28 0.9500 .
C28 C29 1.390(2) .
C29 H29 0.9500 .
C29 C30 1.389(2) .
C31 C32 1.387(2) .
C31 C36 1.3903(19) .
C32 C33 1.387(2) .
C33 H33 0.9500 .
C33 C34 1.395(2) .
C34 H34 0.9500 .
C34 C35 1.392(2) .
C35 H35 0.9500 .
C35 C36 1.388(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C18 H18 O6 0.95 2.45 3.3228(19) 152.6 3_766 yes
C33 H33 O5 0.95 2.47 3.4144(18) 170.6 3_656 yes
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
Cu1 P1 C1 C2 -86.89(12)
Cu1 P1 C1 C6 102.54(12)
Cu1 P1 C7 C8 -107.39(11)
Cu1 P1 C7 C12 82.52(12)
Cu1 P1 C14 C13 95.69(11)
Cu1 P1 C14 C15 -89.51(12)
Cu1 P2 C19 C20 84.61(12)
Cu1 P2 C19 C24 -104.67(11)
Cu1 P2 C25 C26 -93.57(11)
Cu1 P2 C25 C30 93.42(11)
Cu1 P2 C31 C32 104.43(11)
Cu1 P2 C31 C36 -85.63(12)
P1 C1 C2 O1 -0.91(19)
P1 C1 C2 C3 -179.82(11)
P1 C1 C6 O2 3.08(19)
P1 C1 C6 C5 -178.88(11)
P1 C7 C8 O2 -0.14(18)
P1 C7 C8 C9 -178.19(11)
P1 C7 C12 O3 2.56(19)
P1 C7 C12 C11 179.49(12)
P1 C14 C15 O3 -3.77(19)
P1 C14 C15 C16 177.28(12)
O1 C2 C3 C4 -177.12(13)
O1 C13 C14 P1 6.22(19)
O1 C13 C14 C15 -168.54(13)
O1 C13 C18 C17 173.91(14)
C1 P1 C7 C8 36.55(12)
C1 P1 C7 C12 -133.53(12)
C1 P1 C14 C13 -40.45(13)
C1 P1 C14 C15 134.35(12)
C1 C2 C3 C4 1.8(2)
P2 C19 C20 O4 2.66(19)
P2 C19 C20 C21 -179.27(12)
P2 C19 C24 O5 -1.80(18)
P2 C19 C24 C23 179.07(11)
P2 C25 C26 O4 -2.34(18)
P2 C25 C26 C27 178.73(11)
P2 C25 C30 O6 4.47(19)
P2 C25 C30 C29 -177.64(11)
P2 C31 C32 O5 0.69(18)
P2 C31 C32 C33 178.54(11)
P2 C31 C36 O6 -1.05(18)
P2 C31 C36 C35 -179.13(11)
C2 O1 C13 C14 42.68(19)
C2 O1 C13 C18 -135.36(15)
C2 C1 C6 O2 -167.49(13)
C2 C1 C6 C5 10.6(2)
C2 C3 C4 C5 4.4(2)
O2 C8 C9 C10 -176.31(13)
C3 C4 C5 C6 -3.1(2)
O3 C15 C16 C17 -177.77(14)
O4 C20 C21 C22 175.04(14)
O4 C26 C27 C28 -177.35(13)
C4 C5 C6 C1 -4.5(2)
C4 C5 C6 O2 173.60(13)
O5 C32 C33 C34 175.76(13)
C6 C1 C2 O1 169.71(13)
C6 C1 C2 C3 -9.2(2)
C6 O2 C8 C7 -46.63(18)
C6 O2 C8 C9 131.44(14)
C7 P1 C1 C2 132.59(12)
C7 P1 C1 C6 -37.99(13)
C7 P1 C14 C13 -135.24(12)
C7 P1 C14 C15 39.56(12)
C7 C8 C9 C10 1.7(2)
C8 O2 C6 C1 45.04(18)
C8 O2 C6 C5 -133.03(14)
C8 C7 C12 O3 -167.59(13)
C8 C7 C12 C11 9.3(2)
C8 C9 C10 C11 3.5(2)
C9 C10 C11 C12 -2.4(2)
C10 C11 C12 O3 172.84(14)
C10 C11 C12 C7 -4.1(2)
C12 O3 C15 C14 -44.63(19)
C12 O3 C15 C16 134.32(15)
C12 C7 C8 O2 169.91(13)
C12 C7 C8 C9 -8.1(2)
C13 O1 C2 C1 -45.51(19)
C13 O1 C2 C3 133.40(14)
C13 C14 C15 O3 171.00(13)
C13 C14 C15 C16 -7.9(2)
C14 P1 C1 C2 37.73(13)
C14 P1 C1 C6 -132.85(12)
C14 P1 C7 C8 131.22(12)
C14 P1 C7 C12 -38.87(12)
C14 C13 C18 C17 -4.1(2)
C14 C15 C16 C17 1.2(2)
C15 O3 C12 C7 45.23(19)
C15 O3 C12 C11 -131.72(15)
C15 C16 C17 C18 4.2(3)
C16 C17 C18 C13 -2.7(3)
C18 C13 C14 P1 -175.75(12)
C18 C13 C14 C15 9.5(2)
C19 P2 C25 C26 38.27(12)
C19 P2 C25 C30 -134.74(12)
C19 P2 C31 C32 -37.19(12)
C19 P2 C31 C36 132.75(12)
C19 C20 C21 C22 -3.0(2)
C20 O4 C26 C25 -45.55(18)
C20 O4 C26 C27 133.39(14)
C20 C19 C24 O5 168.99(13)
C20 C19 C24 C23 -10.1(2)
C20 C21 C22 C23 -3.9(2)
C21 C22 C23 C24 3.7(2)
C22 C23 C24 O5 -175.78(13)
C22 C23 C24 C19 3.4(2)
C24 O5 C32 C31 46.99(17)
C24 O5 C32 C33 -130.88(14)
C24 C19 C20 O4 -168.11(13)
C24 C19 C20 C21 10.0(2)
C25 P2 C19 C20 -38.57(12)
C25 P2 C19 C24 132.15(12)
C25 P2 C31 C32 -131.70(12)
C25 P2 C31 C36 38.25(12)
C25 C26 C27 C28 1.6(2)
C26 O4 C20 C19 45.28(18)
C26 O4 C20 C21 -132.81(14)
C26 C25 C30 O6 -168.55(13)
C26 C25 C30 C29 9.3(2)
C26 C27 C28 C29 4.2(2)
C27 C28 C29 C30 -3.1(2)
C28 C29 C30 O6 174.23(14)
C28 C29 C30 C25 -3.7(2)
C30 O6 C36 C31 -46.72(18)
C30 O6 C36 C35 131.39(14)
C30 C25 C26 O4 170.66(13)
C30 C25 C26 C27 -8.3(2)
C31 P2 C19 C20 -133.06(12)
C31 P2 C19 C24 37.66(12)
C31 P2 C25 C26 133.10(12)
C31 P2 C25 C30 -39.91(12)
C31 C32 C33 C34 -2.1(2)
C32 O5 C24 C19 -46.33(17)
C32 O5 C24 C23 132.81(14)
C32 C31 C36 O6 168.94(12)
C32 C31 C36 C35 -9.1(2)
C32 C33 C34 C35 -4.0(2)
C33 C34 C35 C36 3.4(2)
C34 C35 C36 O6 -174.91(13)
C34 C35 C36 C31 3.2(2)
C36 O6 C30 C25 44.92(18)
C36 O6 C30 C29 -132.99(14)
C36 C31 C32 O5 -169.27(12)
C36 C31 C32 C33 8.6(2)
