#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:19:08 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186356 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/56/7225643.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_7225643
loop_
_publ_author_name
'Yang, Li-Zi'
'Wang, Jun'
'Kirillov, Alexander M.'
'Dou, Wei'
'Xu, Cong'
'Fang, Ran'
'Xu, Cai-Ling'
'Liu, Wei-Sheng'
_publ_section_title
;
 2D lanthanide MOFs driven by a rigid 3,5-bis(3-carboxy-phenyl)pyridine
 building block: solvothermal syntheses, structural features, and
 photoluminescence and sensing properties
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6425
_journal_paper_doi               10.1039/C6CE00885B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C82 H59 Gd3 N5 O22, C5 H11 N O'
_chemical_formula_sum            'C87 H70 Gd3 N6 O23'
_chemical_formula_weight         2039.24
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-03-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-03-28 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.519(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0505(12)
_cell_length_b                   24.708(3)
_cell_length_c                   13.4026(13)
_cell_measurement_reflns_used    4043
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.88
_cell_measurement_theta_min      2.26
_cell_volume                     3935.6(7)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20105
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.541
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.582
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_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    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1087
_refine_ls_number_reflns         12515
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0429
_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)+(0.0213P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10360
_reflns_number_total             12515
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00885b2.cif
_cod_data_source_block           p21
_cod_depositor_comments
'Adding full bibliography for 7225639--7225643.cif.'
_cod_database_code               7225643
_shelxl_version_number           2013-2
_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 1.5 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups, All C(H,H,H,H)
  groups, All O(H,H) groups
2. Restrained distances
 C78A-C79
 1.54 with sigma of 0.02
 N6-C83
 1.35 with sigma of 0.01
 C83-O1BA
 1.25 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C87) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C85) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N5B) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C78A) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C84) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N5B) \\sim Ueq, Uanis(N5A) \\sim Ueq, Uanis(C80) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O1BA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C83) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.1
4. Others
 Fixed Sof: H77(0.45) H83(0.55) H78A(0.35) H78B(0.35) H10A(0.65) H10B(0.65)
 N5B(0.35) H80A(0.45) H80B(0.45) H4AA(0.55) H4AB(0.55) N5A(0.65)
5.a Rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB)
5.b Secondary CH2 refined with riding coordinates:
 C78A(H78A,H78B), C78A(H10A,H10B), C80(H80A,H80B), C80(H4AA,H4AB), C86(H86A,
 H86B), C84(H84A,H84B)
5.c Aromatic/amide H refined with riding coordinates:
 C53(H53), C52(H52), C56(H56), C54(H54), C71(H71), C73(H73), C72(H72),
 C75(H75), C60(H60), C5(H5), C3(H3), C4(H4), C7(H7), C67(H67), C69(H69),
 C37(H37), C50(H50), C66(H66), C64(H64), C14(H14), C26(H26), C9(H9), C48(H48),
 C35(H35), C47(H47), C31(H31), C33(H33), C34(H34), C29(H29), C45(H45), C28(H28),
  C62(H62), C16(H16), C41(H41), C17(H17), C24(H24), C12(H12), C22(H22),
 C18(H18), C43(H43), C61(H61), C23(H23), C42(H42), C77(H77), C77(H83), C11(H11),
  C83(H8AA)
5.d Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C87(H87A,H87B,H87C), C85(H85A,H85B,
 H85C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C53 C 0.1257(14) 0.4423(7) -0.6790(11) 0.064(5) Uani 1 1 d . . . . .
H53 H 0.0902 0.4620 -0.7344 0.096 Uiso 1 1 calc R . . . .
C52 C 0.0692(12) 0.4330(6) -0.5982(10) 0.055(4) Uani 1 1 d . . . . .
H52 H -0.0039 0.4456 -0.6006 0.082 Uiso 1 1 calc R . . . .
C56 C 0.2298(10) 0.3842(5) -0.5153(8) 0.027(3) Uani 1 1 d . . . . .
H56 H 0.2656 0.3643 -0.4604 0.040 Uiso 1 1 calc R . . . .
C54 C 0.2323(13) 0.4232(6) -0.6791(10) 0.047(4) Uani 1 1 d . . . . .
H54 H 0.2697 0.4302 -0.7331 0.071 Uiso 1 1 calc R . . . .
C51 C 0.1220(11) 0.4049(5) -0.5141(9) 0.033(3) Uani 1 1 d . . . . .
C57 C 0.3981(12) 0.3706(5) -0.5989(9) 0.036(3) Uani 1 1 d . . . . .
O12 O 0.4473(8) 0.3788(4) -0.6731(7) 0.046(3) Uani 1 1 d . . . . .
C55 C 0.2833(11) 0.3930(5) -0.5963(9) 0.031(3) Uani 1 1 d . . . . .
O11 O 0.4450(7) 0.3416(3) -0.5246(6) 0.036(2) Uani 1 1 d . . . . .
C71 C 0.1912(10) 0.2524(6) -0.5953(8) 0.038(4) Uani 1 1 d . . . . .
H71 H 0.2678 0.2468 -0.5746 0.057 Uiso 1 1 calc R . . . .
C70 C 0.1190(10) 0.2513(5) -0.5238(8) 0.027(3) Uani 1 1 d . . . . .
C76 C -0.1585(10) 0.2767(5) -0.6941(8) 0.028(3) Uani 1 1 d . . . . .
C73 C 0.0366(10) 0.2706(6) -0.7275(8) 0.040(3) Uani 1 1 d . . . . .
H73 H 0.0095 0.2783 -0.7950 0.060 Uiso 1 1 calc R . . . .
C72 C 0.1504(9) 0.2615(6) -0.6965(7) 0.036(3) Uani 1 1 d . . . . .
H72 H 0.1991 0.2615 -0.7435 0.055 Uiso 1 1 calc R . . . .
C74 C -0.0362(9) 0.2682(6) -0.6597(7) 0.027(3) Uani 1 1 d . . . . .
C75 C 0.0054(9) 0.2609(5) -0.5580(7) 0.027(3) Uani 1 1 d . . . . .
H75 H -0.0438 0.2625 -0.5114 0.041 Uiso 1 1 calc R . . . .
O15 O -0.2224(7) 0.2820(3) -0.6296(6) 0.039(2) Uani 1 1 d . . . . .
O16 O -0.1928(6) 0.2762(4) -0.7886(5) 0.040(3) Uani 1 1 d . . . . .
C59 C -0.1023(10) 0.2242(5) -0.0966(8) 0.030(3) Uani 1 1 d . . . . .
C58 C -0.2260(12) 0.2318(5) -0.1214(11) 0.038(3) Uani 1 1 d . . . . .
O13 O -0.2861(7) 0.2354(4) -0.0523(7) 0.042(2) Uani 1 1 d . . . . .
O14 O -0.2719(7) 0.2373(4) -0.2132(6) 0.045(3) Uani 1 1 d . . . . .
C60 C -0.0509(12) 0.2119(6) 0.0015(9) 0.044(4) Uani 1 1 d . . . . .
H60 H -0.0917 0.2105 0.0545 0.066 Uiso 1 1 calc R . . . .
C6 C 0.8129(12) 0.4961(5) 0.8882(9) 0.037(3) Uani 1 1 d . . . . .
C5 C 0.8695(13) 0.5083(6) 0.9856(10) 0.050(4) Uani 1 1 d . . . . .
H5 H 0.9014 0.5423 0.9996 0.074 Uiso 1 1 calc R . . . .
C3 C 0.8238(11) 0.4218(6) 1.0473(9) 0.042(4) Uani 1 1 d . . . . .
H3 H 0.8246 0.3979 1.1011 0.062 Uiso 1 1 calc R . . . .
C4 C 0.8776(13) 0.4694(6) 1.0608(10) 0.049(4) Uani 1 1 d . . . . .
H4 H 0.9220 0.4765 1.1229 0.074 Uiso 1 1 calc R . . . .
C7 C 0.7597(11) 0.4464(5) 0.8704(9) 0.028(3) Uani 1 1 d . . . . .
H7 H 0.7203 0.4381 0.8066 0.042 Uiso 1 1 calc R . . . .
C2 C 0.7656(10) 0.4085(5) 0.9497(8) 0.027(3) Uani 1 1 d . . . . .
C1 C 0.6976(12) 0.3585(6) 0.9345(10) 0.035(3) Uani 1 1 d . . . . .
O1 O 0.6807(8) 0.3356(4) 1.0145(6) 0.046(3) Uani 1 1 d . . . . .
O2 O 0.6576(8) 0.3426(3) 0.8461(6) 0.038(2) Uani 1 1 d . . . . .
O5 O 0.5466(7) 0.2312(3) 0.6269(5) 0.028(2) Uani 1 1 d . . . . .
Gd1 Gd 0.54257(4) 0.26666(2) -0.21449(4) 0.02014(13) Uani 1 1 d . . . . .
Gd2 Gd 0.64060(4) 0.25984(2) 0.09920(4) 0.02301(14) Uani 1 1 d . . . . .
Gd3 Gd 0.59794(5) 0.31142(2) 0.38875(4) 0.02419(15) Uani 1 1 d . . . . .
O3W O 0.6113(7) 0.3398(3) 0.2142(5) 0.027(2) Uani 1 1 d . . . . .
O10 O 0.4472(6) 0.3052(4) -0.0987(5) 0.029(2) Uani 1 1 d . . . . .
O17 O 0.4235(7) 0.2636(5) 0.3086(7) 0.055(3) Uani 1 1 d . . . . .
O3 O 0.6923(8) 0.3969(3) 0.4067(6) 0.037(2) Uani 1 1 d . . . . .
O6 O 0.5863(8) 0.2268(3) 0.4702(6) 0.038(2) Uani 1 1 d . . . . .
O7 O 0.5134(7) 0.1997(3) 0.0130(6) 0.032(2) Uani 1 1 d . . . . .
O8 O 0.5021(7) 0.1826(3) -0.1510(6) 0.033(2) Uani 1 1 d . . . . .
O9 O 0.4586(6) 0.3049(4) 0.0676(5) 0.032(2) Uani 1 1 d . . . . .
O18 O 0.5613(7) 0.2321(4) 0.2407(6) 0.041(2) Uani 1 1 d . . . . .
O2W O 0.4689(7) 0.3376(3) -0.3234(5) 0.033(2) Uani 1 1 d . . . . .
H2WA H 0.4183 0.3558 -0.2976 0.049 Uiso 1 1 d GR . . . .
H2WB H 0.4371 0.3245 -0.3814 0.049 Uiso 1 1 d GR . . . .
O1W O 0.6889(7) 0.3223(4) 0.5636(5) 0.045(3) Uani 1 1 d . . . . .
H1WA H 0.7600 0.3336 0.5678 0.067 Uiso 1 1 d GR . . . .
H1WB H 0.6904 0.2910 0.5970 0.067 Uiso 1 1 d GR . . . .
C38 C 0.4975(11) 0.1687(5) -0.0603(9) 0.029(3) Uani 1 1 d . . . . .
N4 N 0.3292(8) 0.2420(4) -0.2824(7) 0.030(3) Uani 1 1 d . . . . .
C39 C 0.4092(9) 0.3146(5) -0.0188(8) 0.024(3) Uani 1 1 d . . . . .
C27 C 0.5348(12) 0.0279(5) 0.3634(9) 0.030(3) Uani 1 1 d . . . . .
C46 C 0.0659(11) 0.3791(5) -0.2482(9) 0.031(3) Uani 1 1 d . . . . .
C67 C 0.2808(10) 0.2476(5) -0.3790(8) 0.028(3) Uani 1 1 d . . . . .
H67 H 0.3273 0.2545 -0.4264 0.042 Uiso 1 1 calc R . . . .
O19 O 0.7309(9) 0.1718(4) 0.1440(8) 0.055(3) Uani 1 1 d . . . . .
C69 C 0.0990(10) 0.2326(5) -0.3414(8) 0.031(3) Uani 1 1 d . . . . .
H69 H 0.0217 0.2292 -0.3619 0.046 Uiso 1 1 calc R . . . .
C37 C 0.4954(11) 0.0906(5) 0.0544(8) 0.031(3) Uani 1 1 d . . . . .
H37 H 0.5233 0.1141 0.1068 0.047 Uiso 1 1 calc R . . . .
C44 C 0.1267(10) 0.3721(5) -0.1419(9) 0.032(3) Uani 1 1 d . . . . .
C50 C 0.1207(11) 0.3922(5) -0.3278(9) 0.033(3) Uani 1 1 d . . . . .
H50 H 0.1971 0.4003 -0.3148 0.049 Uiso 1 1 calc R . . . .
C66 C 0.2625(10) 0.2310(5) -0.2163(8) 0.032(3) Uani 1 1 d . . . . .
H66 H 0.2960 0.2259 -0.1494 0.049 Uiso 1 1 calc R . . . .
C36 C 0.4695(11) 0.1110(5) -0.0426(9) 0.030(3) Uani 1 1 d . . . . .
C65 C 0.1442(10) 0.2264(5) -0.2391(8) 0.026(3) Uani 1 1 d . . . . .
N3 N -0.1068(9) 0.3711(4) -0.3660(8) 0.040(3) Uani 1 1 d . . . . .
C21 C 0.5373(11) 0.1458(5) 0.5434(8) 0.032(3) Uani 1 1 d . . . . .
C64 C -0.0392(10) 0.2287(5) -0.1738(8) 0.031(3) Uani 1 1 d . . . . .
H64 H -0.0748 0.2379 -0.2385 0.046 Uiso 1 1 calc R . . . .
C14 C 0.7605(12) 0.4983(5) 0.4883(9) 0.037(3) Uani 1 1 d . . . . .
H14 H 0.7389 0.4719 0.5306 0.055 Uiso 1 1 calc R . . . .
C30 C 0.5128(12) 0.0163(5) 0.1802(9) 0.033(3) Uani 1 1 d . . . . .
C26 C 0.5437(11) 0.1162(5) 0.4568(8) 0.033(3) Uani 1 1 d . . . . .
H26 H 0.5577 0.1339 0.3990 0.049 Uiso 1 1 calc R . . . .
N2 N 0.5751(11) -0.0577(4) 0.2902(8) 0.051(4) Uani 1 1 d . . . . .
C13 C 0.7874(12) 0.5508(5) 0.5282(9) 0.039(3) Uani 1 1 d . . . . .
C68 C 0.1669(9) 0.2437(5) -0.4132(8) 0.024(3) Uani 1 1 d . . . . .
C9 C 0.8015(11) 0.5246(6) 0.7093(9) 0.039(3) Uani 1 1 d . . . . .
H9 H 0.8182 0.4893 0.6926 0.059 Uiso 1 1 calc R . . . .
C40 C 0.2950(10) 0.3411(5) -0.0316(8) 0.030(3) Uani 1 1 d . . . . .
C48 C -0.0506(11) 0.3828(6) -0.4416(9) 0.038(3) Uani 1 1 d . . . . .
H48 H -0.0904 0.3838 -0.5072 0.057 Uiso 1 1 calc R . . . .
O4 O 0.7355(10) 0.4213(4) 0.2589(7) 0.059(3) Uani 1 1 d . . . . .
C35 C 0.4199(13) 0.0772(5) -0.1204(9) 0.046(4) Uani 1 1 d . . . . .
H35 H 0.3960 0.0911 -0.1849 0.069 Uiso 1 1 calc R . . . .
C47 C -0.0489(12) 0.3689(5) -0.2722(9) 0.040(4) Uani 1 1 d . . . . .
H47 H -0.0875 0.3600 -0.2198 0.060 Uiso 1 1 calc R . . . .
C8 C 0.7964(11) 0.5370(5) 0.8090(9) 0.036(3) Uani 1 1 d . . . . .
C15 C 0.7652(12) 0.4853(5) 0.3898(9) 0.038(3) Uani 1 1 d . . . . .
C31 C 0.5067(10) 0.0483(5) 0.2639(8) 0.029(3) Uani 1 1 d . . . . .
H31 H 0.4836 0.0841 0.2544 0.044 Uiso 1 1 calc R . . . .
C20 C 0.5574(11) 0.2062(5) 0.5471(9) 0.030(3) Uani 1 1 d . . . . .
C32 C 0.4817(11) 0.0370(5) 0.0768(9) 0.033(3) Uani 1 1 d . . . . .
C33 C 0.4337(13) 0.0028(6) -0.0042(10) 0.051(4) Uani 1 1 d . . . . .
H33 H 0.4207 -0.0335 0.0084 0.077 Uiso 1 1 calc R . . . .
C19 C 0.7264(11) 0.4298(6) 0.3501(10) 0.037(3) Uani 1 1 d . . . . .
C63 C 0.0767(11) 0.2198(5) -0.1565(9) 0.034(3) Uani 1 1 d . . . . .
C34 C 0.4062(14) 0.0226(6) -0.1013(10) 0.052(4) Uani 1 1 d . . . . .
H34 H 0.3784 -0.0007 -0.1541 0.078 Uiso 1 1 calc R . . . .
C25 C 0.5294(11) 0.0600(5) 0.4552(9) 0.030(3) Uani 1 1 d . . . . .
C29 C 0.5480(13) -0.0370(5) 0.1977(9) 0.040(4) Uani 1 1 d . . . . .
H29 H 0.5527 -0.0590 0.1424 0.061 Uiso 1 1 calc R . . . .
C10 C 0.7825(13) 0.5634(5) 0.6332(10) 0.045(4) Uani 1 1 d . . . . .
C45 C 0.2374(10) 0.3521(5) -0.1284(8) 0.029(3) Uani 1 1 d . . . . .
H45 H 0.2723 0.3461 -0.1843 0.043 Uiso 1 1 calc R . . . .
C49 C 0.0637(11) 0.3934(5) -0.4270(9) 0.031(3) Uani 1 1 d . . . . .
C28 C 0.5687(15) -0.0251(5) 0.3684(10) 0.050(5) Uani 1 1 d . . . . .
H28 H 0.5892 -0.0398 0.4327 0.075 Uiso 1 1 calc R . . . .
C62 C 0.1260(11) 0.2046(7) -0.0586(10) 0.055(5) Uani 1 1 d . . . . .
H62 H 0.2023 0.1963 -0.0446 0.083 Uiso 1 1 calc R . . . .
C16 C 0.8017(13) 0.5246(6) 0.3277(10) 0.049(4) Uani 1 1 d . . . . .
H16 H 0.8067 0.5160 0.2611 0.073 Uiso 1 1 calc R . . . .
C41 C 0.2441(11) 0.3518(6) 0.0516(9) 0.044(4) Uani 1 1 d . . . . .
H41 H 0.2819 0.3454 0.1168 0.065 Uiso 1 1 calc R . . . .
C17 C 0.8301(15) 0.5750(6) 0.3628(12) 0.061(5) Uani 1 1 d . . . . .
H17 H 0.8543 0.6007 0.3204 0.092 Uiso 1 1 calc R . . . .
C24 C 0.5072(14) 0.0349(6) 0.5410(9) 0.050(4) Uani 1 1 d . . . . .
H24 H 0.4978 -0.0025 0.5409 0.075 Uiso 1 1 calc R . . . .
C82 C 0.4585(12) 0.2323(6) 0.2508(10) 0.039(3) Uani 1 1 d . . . . .
C12 C 0.7710(13) 0.5911(6) 0.8274(11) 0.051(4) Uani 1 1 d . . . . .
H12 H 0.7688 0.6007 0.8941 0.077 Uiso 1 1 calc R . . . .
C22 C 0.5112(14) 0.1198(5) 0.6293(10) 0.054(5) Uani 1 1 d . . . . .
H22 H 0.5026 0.1395 0.6866 0.081 Uiso 1 1 calc R . . . .
C18 C 0.8228(14) 0.5883(6) 0.4626(10) 0.059(5) Uani 1 1 d . . . . .
H18 H 0.8420 0.6231 0.4859 0.088 Uiso 1 1 calc R . . . .
C43 C 0.0801(12) 0.3841(6) -0.0569(10) 0.052(4) Uani 1 1 d . . . . .
H43 H 0.0097 0.4004 -0.0637 0.078 Uiso 1 1 calc R . . . .
C61 C 0.0620(13) 0.2020(7) 0.0164(10) 0.061(5) Uani 1 1 d . . . . .
H61 H 0.0974 0.1930 0.0813 0.092 Uiso 1 1 calc R . . . .
C23 C 0.4986(17) 0.0635(6) 0.6269(12) 0.071(6) Uani 1 1 d . . . . .
H23 H 0.4842 0.0454 0.6842 0.107 Uiso 1 1 calc R . . . .
C42 C 0.1366(12) 0.3720(7) 0.0355(10) 0.064(5) Uani 1 1 d . . . . .
H42 H 0.1011 0.3777 0.0912 0.096 Uiso 1 1 calc R . . . .
C77 C 0.7587(15) 0.1537(6) 0.2293(14) 0.065(5) Uani 1 1 d . U . . .
H77 H 0.7532 0.1736 0.2872 0.098 Uiso 0.45 1 calc R . P A 2
H83 H 0.7162 0.1650 0.2774 0.098 Uiso 0.55 1 calc R . P A 1
C11 C 0.7563(15) 0.6144(6) 0.6630(12) 0.058(5) Uani 1 1 d . . . . .
H11 H 0.7419 0.6409 0.6131 0.087 Uiso 1 1 calc R . . . .
C79 C 0.830(3) 0.0410(13) 0.132(2) 0.217(16) Uani 1 1 d D U . . .
H79A H 0.8742 0.0096 0.1529 0.326 Uiso 1 1 calc GR . . . .
H79B H 0.8161 0.0429 0.0591 0.326 Uiso 1 1 calc GR . . . .
H79C H 0.7590 0.0385 0.1557 0.326 Uiso 1 1 calc GR . . . .
N1 N 0.7498(12) 0.6294(5) 0.7589(10) 0.060(4) Uani 1 1 d . . . . .
C78A C 0.890(2) 0.0902(11) 0.173(2) 0.143(10) Uani 1 1 d D U . . .
H78A H 0.9629 0.0830 0.2142 0.215 Uiso 0.35 1 calc R . P B 2
H78B H 0.8957 0.1180 0.1233 0.215 Uiso 0.35 1 calc R . P B 2
H10A H 0.8905 0.1158 0.1185 0.215 Uiso 0.65 1 calc R . P B 1
H10B H 0.9677 0.0804 0.1983 0.215 Uiso 0.65 1 calc R . P B 1
N5B N 0.800(4) 0.0997(18) 0.233(3) 0.063(14) Uani 0.35 1 d . U P C 2
C80 C 0.881(3) 0.1039(13) 0.360(2) 0.186(13) Uani 1 1 d . U . . .
H80A H 0.9586 0.1131 0.3575 0.279 Uiso 0.45 1 calc R . P C 2
H80B H 0.8495 0.1312 0.3992 0.279 Uiso 0.45 1 calc R . P C 2
H4AA H 0.9603 0.1130 0.3722 0.279 Uiso 0.55 1 calc R . P C 1
H4AB H 0.8455 0.1283 0.4018 0.279 Uiso 0.55 1 calc R . P C 1
C81 C 0.875(3) 0.0560(13) 0.401(3) 0.24(2) Uani 1 1 d . . . . .
H81A H 0.8021 0.0406 0.3767 0.366 Uiso 1 1 calc GR . . . .
H81B H 0.8853 0.0594 0.4729 0.366 Uiso 1 1 calc GR . . . .
H81C H 0.9321 0.0330 0.3819 0.366 Uiso 1 1 calc GR . . . .
N5A N 0.842(2) 0.1199(10) 0.261(2) 0.069(8) Uani 0.65 1 d . U P C 1
C86 C 0.820(2) 0.0827(12) -0.320(2) 0.151(11) Uani 1 1 d . U . . .
H86A H 0.7461 0.0671 -0.3400 0.226 Uiso 1 1 calc R . . . .
H86B H 0.8748 0.0586 -0.3424 0.226 Uiso 1 1 calc R . . . .
C87 C 0.826(3) 0.1465(15) -0.379(2) 0.240(17) Uani 1 1 d . U . . .
H87A H 0.8240 0.1416 -0.4502 0.361 Uiso 1 1 calc GR . . . .
H87B H 0.8944 0.1647 -0.3504 0.361 Uiso 1 1 calc GR . . . .
H87C H 0.7627 0.1679 -0.3678 0.361 Uiso 1 1 calc GR . . . .
C85 C 0.704(3) 0.0307(12) -0.136(2) 0.207(15) Uani 1 1 d . U . . .
H85A H 0.7067 0.0107 -0.1970 0.310 Uiso 1 1 calc GR . . . .
H85B H 0.6288 0.0302 -0.1213 0.310 Uiso 1 1 calc GR . . . .
H85C H 0.7542 0.0145 -0.0811 0.310 Uiso 1 1 calc GR . . . .
O1BA O 1.031(3) 0.0858(14) -0.190(2) 0.256(14) Uani 1 1 d D U . D 1
N6 N 0.846(3) 0.0884(10) -0.205(2) 0.168(10) Uani 1 1 d D U . . .
C84 C 0.742(3) 0.0919(15) -0.151(3) 0.211(16) Uani 1 1 d . U . . .
H84A H 0.6815 0.1120 -0.1914 0.317 Uiso 1 1 calc R . . . .
H84B H 0.7611 0.1098 -0.0855 0.317 Uiso 1 1 calc R . . . .
C83 C 0.949(2) 0.0883(17) -0.144(3) 0.26(2) Uani 1 1 d D U . D 1
H8AA H 0.9571 0.0899 -0.0737 0.391 Uiso 1 1 calc R . . D 1
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'
Gd Gd -0.1653 3.9035 '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'
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
C52 C53 H53 119.2 . .
C54 C53 H53 119.2 . .
C54 C53 C52 121.6(14) . .
C53 C52 H52 120.0 . .
C51 C52 C53 119.9(13) . .
C51 C52 H52 120.0 . .
C51 C56 H56 119.6 . .
C55 C56 H56 119.6 . .
C55 C56 C51 120.7(11) . .
C53 C54 H54 120.8 . .
C53 C54 C55 118.4(13) . .
C55 C54 H54 120.8 . .
C52 C51 C56 118.4(12) . .
C52 C51 C49 121.5(12) . .
C56 C51 C49 120.0(11) . .
O12 C57 C55 121.2(12) . .
O12 C57 O11 120.0(12) . .
O12 C57 Gd3 61.4(7) . 1_554
C55 C57 Gd3 170.6(9) . 1_554
O11 C57 C55 118.8(12) . .
O11 C57 Gd3 59.2(6) . 1_554
C57 O12 Gd3 92.4(8) . 1_554
C56 C55 C54 120.9(12) . .
C56 C55 C57 121.2(11) . .
C54 C55 C57 117.9(12) . .
C57 O11 Gd3 94.1(7) . 1_554
C70 C71 H71 119.5 . .
C72 C71 H71 119.5 . .
C72 C71 C70 121.0(11) . .
C71 C70 C68 119.7(10) . .
C75 C70 C71 117.5(10) . .
C75 C70 C68 122.7(10) . .
O15 C76 C74 119.4(9) . .
O15 C76 O16 123.7(11) . .
O16 C76 C74 116.9(10) . .
C72 C73 H73 119.8 . .
C74 C73 H73 119.8 . .
C74 C73 C72 120.5(10) . .
C71 C72 C73 119.7(10) . .
C71 C72 H72 120.1 . .
C73 C72 H72 120.1 . .
C73 C74 C76 120.1(9) . .
C73 C74 C75 119.6(10) . .
C75 C74 C76 120.2(10) . .
C70 C75 H75 119.2 . .
C74 C75 C70 121.6(10) . .
C74 C75 H75 119.2 . .
C76 O15 Gd3 142.1(7) . 1_454
C76 O16 Gd2 138.6(8) . 1_454
C60 C59 C58 120.8(11) . .
C64 C59 C58 118.5(11) . .
C64 C59 C60 120.6(12) . .
C59 C58 Gd1 164.4(10) . 1_455
O13 C58 C59 121.3(12) . .
O13 C58 O14 119.3(13) . .
O13 C58 Gd1 71.3(8) . 1_455
O14 C58 C59 119.3(12) . .
O14 C58 Gd1 48.5(6) . 1_455
C58 O13 Gd1 83.7(8) . 1_455
C58 O13 Gd2 163.8(9) . 1_455
Gd2 O13 Gd1 104.7(3) 1_455 1_455
C58 O14 Gd1 107.6(8) . 1_455
C59 C60 H60 121.4 . .
C61 C60 C59 117.1(12) . .
C61 C60 H60 121.4 . .
C5 C6 C8 121.1(12) . .
C7 C6 C5 119.4(12) . .
C7 C6 C8 119.0(11) . .
C6 C5 H5 120.2 . .
C4 C5 C6 119.5(13) . .
C4 C5 H5 120.2 . .
C4 C3 H3 120.6 . .
C4 C3 C2 118.8(13) . .
C2 C3 H3 120.6 . .
C5 C4 H4 118.8 . .
C3 C4 C5 122.5(13) . .
C3 C4 H4 118.8 . .
C6 C7 H7 120.2 . .
C6 C7 C2 119.6(11) . .
C2 C7 H7 120.2 . .
C3 C2 C1 119.9(12) . .
C7 C2 C3 119.9(12) . .
C7 C2 C1 119.6(11) . .
O1 C1 C2 115.0(12) . .
O1 C1 O2 124.6(13) . .
O2 C1 C2 120.4(11) . .
C1 O1 Gd2 150.4(9) . 1_556
C1 O2 Gd1 132.1(8) . 1_556
C20 O5 Gd1 171.5(8) . 1_556
O13 Gd1 C58 25.0(3) 1_655 1_655
O14 Gd1 C58 23.9(3) 1_655 1_655
O14 Gd1 O13 48.8(3) 1_655 1_655
O14 Gd1 O2 75.0(3) 1_655 1_554
O14 Gd1 O2W 119.6(3) 1_655 .
O14 Gd1 N4 143.1(3) 1_655 .
O2 Gd1 C58 68.6(3) 1_554 1_655
O2 Gd1 O13 69.4(3) 1_554 1_655
O2 Gd1 N4 140.4(3) 1_554 .
O5 Gd1 C58 96.6(3) 1_554 1_655
O5 Gd1 O13 118.5(3) 1_554 1_655
O5 Gd1 O14 74.0(3) 1_554 1_655
O5 Gd1 O2 120.7(3) 1_554 1_554
O5 Gd1 O8 92.0(3) 1_554 .
O5 Gd1 O2W 77.0(3) 1_554 .
O5 Gd1 N4 76.3(3) 1_554 .
O10 Gd1 C58 112.1(3) . 1_655
O10 Gd1 O13 88.7(2) . 1_655
O10 Gd1 O14 135.1(3) . 1_655
O10 Gd1 O2 76.8(3) . 1_554
O10 Gd1 O5 150.8(3) . 1_554
O10 Gd1 O8 87.9(3) . .
O10 Gd1 O2W 86.0(3) . .
O10 Gd1 N4 76.2(3) . .
O8 Gd1 C58 80.1(3) . 1_655
O8 Gd1 O13 69.4(3) . 1_655
O8 Gd1 O14 88.8(3) . 1_655
O8 Gd1 O2 136.1(3) . 1_554
O8 Gd1 O2W 144.1(3) . .
O8 Gd1 N4 70.8(3) . .
O2W Gd1 C58 134.6(3) . 1_655
O2W Gd1 O13 145.7(3) . 1_655
O2W Gd1 O2 76.4(3) . 1_554
O2W Gd1 N4 73.4(3) . .
N4 Gd1 C58 149.6(3) . 1_655
N4 Gd1 O13 137.7(3) . 1_655
O16 Gd2 O13 100.9(3) 1_656 1_655
O16 Gd2 O3W 70.7(3) 1_656 .
O16 Gd2 O9 133.4(3) 1_656 .
O16 Gd2 O18 87.3(3) 1_656 .
O16 Gd2 O19 72.4(3) 1_656 .
O13 Gd2 O3W 143.3(3) 1_655 .
O13 Gd2 O9 114.3(3) 1_655 .
O13 Gd2 O19 77.1(3) 1_655 .
O1 Gd2 O16 87.0(3) 1_554 1_656
O1 Gd2 O13 69.6(3) 1_554 1_655
O1 Gd2 O3W 74.3(3) 1_554 .
O1 Gd2 O7 117.2(3) 1_554 .
O1 Gd2 O9 78.3(3) 1_554 .
O1 Gd2 O18 141.7(3) 1_554 .
O1 Gd2 O19 136.5(4) 1_554 .
O7 Gd2 O16 149.8(3) . 1_656
O7 Gd2 O13 73.9(3) . 1_655
O7 Gd2 O3W 130.7(3) . .
O7 Gd2 O9 72.6(3) . .
O7 Gd2 O18 83.8(3) . .
O7 Gd2 O19 77.5(3) . .
O9 Gd2 O3W 62.8(3) . .
O9 Gd2 O19 142.7(3) . .
O18 Gd2 O13 148.5(3) . 1_655
O18 Gd2 O3W 68.1(3) . .
O18 Gd2 O9 78.5(3) . .
O18 Gd2 O19 76.6(3) . .
O19 Gd2 O3W 129.2(3) . .
C57 Gd3 C82 88.7(4) 1_556 .
O12 Gd3 C57 26.2(3) 1_556 1_556
O12 Gd3 O18 102.3(3) 1_556 .
O12 Gd3 C82 85.9(4) 1_556 .
O11 Gd3 C57 26.7(3) 1_556 1_556
O11 Gd3 O12 52.6(3) 1_556 1_556
O11 Gd3 O3W 122.3(3) 1_556 .
O11 Gd3 O17 72.6(3) 1_556 .
O11 Gd3 O18 120.7(3) 1_556 .
O11 Gd3 C82 95.8(3) 1_556 .
O15 Gd3 C57 167.0(3) 1_656 1_556
O15 Gd3 O12 143.8(3) 1_656 1_556
O15 Gd3 O11 158.0(3) 1_656 1_556
O15 Gd3 O3W 77.4(3) 1_656 .
O15 Gd3 O17 122.5(3) 1_656 .
O15 Gd3 O3 81.5(3) 1_656 .
O15 Gd3 O6 84.3(3) 1_656 .
O15 Gd3 O18 75.2(3) 1_656 .
O15 Gd3 O1W 81.8(3) 1_656 .
O15 Gd3 C82 99.6(3) 1_656 .
O3W Gd3 C57 95.6(3) . 1_556
O3W Gd3 O12 69.8(3) . 1_556
O3W Gd3 O17 84.8(3) . .
O3W Gd3 O18 63.3(2) . .
O3W Gd3 C82 73.7(3) . .
O17 Gd3 C57 66.9(4) . 1_556
O17 Gd3 O12 70.1(4) . 1_556
O17 Gd3 O18 48.2(3) . .
O17 Gd3 C82 23.3(3) . .
O3 Gd3 C57 86.2(3) . 1_556
O3 Gd3 O12 75.7(3) . 1_556
O3 Gd3 O11 93.8(3) . 1_556
O3 Gd3 O3W 75.0(3) . .
O3 Gd3 O17 144.5(3) . .
O3 Gd3 O18 135.5(3) . .
O3 Gd3 O1W 71.0(3) . .
O3 Gd3 C82 147.6(3) . .
O6 Gd3 C57 108.1(4) . 1_556
O6 Gd3 O12 130.1(3) . 1_556
O6 Gd3 O11 86.8(3) . 1_556
O6 Gd3 O3W 134.6(3) . .
O6 Gd3 O17 70.8(3) . .
O6 Gd3 O3 142.6(3) . .
O6 Gd3 O18 72.1(3) . .
O6 Gd3 O1W 72.9(3) . .
O6 Gd3 C82 68.9(3) . .
O18 Gd3 C57 111.7(3) . 1_556
O18 Gd3 C82 24.9(3) . .
O1W Gd3 C57 97.9(3) . 1_556
O1W Gd3 O12 115.6(3) . 1_556
O1W Gd3 O11 76.4(3) . 1_556
O1W Gd3 O3W 142.2(3) . .
O1W Gd3 O17 132.9(3) . .
O1W Gd3 O18 139.6(3) . .
O1W Gd3 C82 141.4(3) . .
Gd3 O3W Gd2 112.8(3) . .
C39 O10 Gd1 162.3(8) . .
C82 O17 Gd3 102.6(8) . .
C19 O3 Gd3 136.4(8) . .
C20 O6 Gd3 141.6(8) . .
C38 O7 Gd2 143.3(9) . .
C38 O8 Gd1 129.4(8) . .
C39 O9 Gd2 122.2(7) . .
Gd2 O18 Gd3 109.4(3) . .
C82 O18 Gd2 128.1(8) . .
C82 O18 Gd3 87.9(8) . .
Gd1 O2W H2WA 110.7 . .
Gd1 O2W H2WB 109.9 . .
H2WA O2W H2WB 108.2 . .
Gd3 O1W H1WA 111.7 . .
Gd3 O1W H1WB 110.9 . .
H1WA O1W H1WB 107.3 . .
O7 C38 O8 124.4(12) . .
O7 C38 C36 118.4(10) . .
O8 C38 C36 117.2(11) . .
C67 N4 Gd1 123.5(7) . .
C66 N4 Gd1 118.8(7) . .
C66 N4 C67 117.0(10) . .
O10 C39 C40 116.0(10) . .
O9 C39 O10 125.3(10) . .
O9 C39 C40 118.7(9) . .
C31 C27 C25 123.9(10) . .
C28 C27 C31 114.3(11) . .
C28 C27 C25 121.9(11) . .
C50 C46 C44 122.6(12) . .
C50 C46 C47 116.7(11) . .
C47 C46 C44 120.6(12) . .
N4 C67 H67 117.7 . .
N4 C67 C68 124.5(11) . .
C68 C67 H67 117.7 . .
C77 O19 Gd2 126.4(11) . .
C65 C69 H69 119.3 . .
C68 C69 H69 119.3 . .
C68 C69 C65 121.4(11) . .
C36 C37 H37 118.6 . .
C32 C37 H37 118.6 . .
C32 C37 C36 122.7(11) . .
C45 C44 C46 117.8(11) . .
C43 C44 C46 123.8(11) . .
C43 C44 C45 118.4(11) . .
C46 C50 H50 119.4 . .
C46 C50 C49 121.2(12) . .
C49 C50 H50 119.4 . .
N4 C66 H66 117.4 . .
N4 C66 C65 125.2(11) . .
C65 C66 H66 117.4 . .
C37 C36 C38 118.5(11) . .
C37 C36 C35 119.2(11) . .
C35 C36 C38 122.3(11) . .
C69 C65 C66 114.8(11) . .
C69 C65 C63 124.8(11) . .
C66 C65 C63 120.3(10) . .
C47 N3 C48 118.0(12) . .
C26 C21 C20 121.2(11) . .
C26 C21 C22 119.8(12) . .
C22 C21 C20 119.0(11) . .
C59 C64 H64 119.3 . .
C59 C64 C63 121.4(11) . .
C63 C64 H64 119.3 . .
C13 C14 H14 118.8 . .
C15 C14 H14 118.8 . .
C15 C14 C13 122.3(12) . .
C31 C30 C32 121.8(12) . .
C31 C30 C29 117.4(11) . .
C29 C30 C32 120.8(11) . .
C21 C26 H26 119.5 . .
C21 C26 C25 121.0(11) . .
C25 C26 H26 119.5 . .
C29 N2 C28 117.5(11) . .
C14 C13 C10 121.2(12) . .
C18 C13 C14 116.5(12) . .
C18 C13 C10 122.3(12) . .
C67 C68 C70 121.1(10) . .
C67 C68 C69 116.9(10) . .
C69 C68 C70 122.0(10) . .
C8 C9 H9 119.1 . .
C8 C9 C10 121.9(13) . .
C10 C9 H9 119.1 . .
C45 C40 C39 119.7(10) . .
C41 C40 C39 120.6(10) . .
C41 C40 C45 119.6(11) . .
N3 C48 H48 118.3 . .
N3 C48 C49 123.3(11) . .
C49 C48 H48 118.3 . .
C36 C35 H35 120.2 . .
C34 C35 C36 119.6(12) . .
C34 C35 H35 120.2 . .
C46 C47 H47 118.1 . .
N3 C47 C46 123.7(13) . .
N3 C47 H47 118.1 . .
C9 C8 C6 121.9(12) . .
C9 C8 C12 115.2(12) . .
C12 C8 C6 122.8(12) . .
C14 C15 C19 119.5(12) . .
C14 C15 C16 118.6(12) . .
C16 C15 C19 121.9(12) . .
C27 C31 H31 119.2 . .
C30 C31 C27 121.5(11) . .
C30 C31 H31 119.2 . .
O5 C20 C21 118.2(11) . .
O6 C20 O5 125.6(12) . .
O6 C20 C21 116.2(11) . .
C37 C32 C30 121.3(11) . .
C37 C32 C33 117.1(12) . .
C33 C32 C30 121.6(12) . .
C32 C33 H33 119.5 . .
C34 C33 C32 120.9(13) . .
C34 C33 H33 119.5 . .
O3 C19 O4 125.4(13) . .
O3 C19 C15 119.8(12) . .
O4 C19 C15 114.8(12) . .
C64 C63 C65 120.9(11) . .
C64 C63 C62 117.2(11) . .
C62 C63 C65 121.9(11) . .
C35 C34 H34 119.9 . .
C33 C34 C35 120.1(13) . .
C33 C34 H34 119.9 . .
C26 C25 C27 121.7(11) . .
C24 C25 C27 119.8(11) . .
C24 C25 C26 118.5(12) . .
C30 C29 H29 118.6 . .
N2 C29 C30 122.9(12) . .
N2 C29 H29 118.6 . .
C9 C10 C13 122.3(13) . .
C11 C10 C13 121.8(12) . .
C11 C10 C9 115.9(13) . .
C44 C45 H45 119.9 . .
C40 C45 C44 120.3(11) . .
C40 C45 H45 119.9 . .
C50 C49 C51 122.1(12) . .
C48 C49 C51 120.9(11) . .
C48 C49 C50 116.9(12) . .
C27 C28 H28 116.8 . .
N2 C28 C27 126.4(12) . .
N2 C28 H28 116.8 . .
C63 C62 H62 120.0 . .
C61 C62 C63 119.9(12) . .
C61 C62 H62 120.0 . .
C15 C16 H16 119.4 . .
C17 C16 C15 121.2(13) . .
C17 C16 H16 119.4 . .
C40 C41 H41 120.8 . .
C42 C41 C40 118.4(12) . .
C42 C41 H41 120.8 . .
C16 C17 H17 120.1 . .
C16 C17 C18 119.8(14) . .
C18 C17 H17 120.1 . .
C25 C24 H24 119.2 . .
C23 C24 C25 121.5(13) . .
C23 C24 H24 119.2 . .
O17 C82 Gd3 54.1(7) . .
O17 C82 O18 121.2(13) . .
O18 C82 Gd3 67.2(7) . .
C8 C12 H12 117.0 . .
N1 C12 C8 126.0(13) . .
N1 C12 H12 117.0 . .
C21 C22 H22 120.8 . .
C21 C22 C23 118.5(13) . .
C23 C22 H22 120.8 . .
C13 C18 C17 121.5(13) . .
C13 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C44 C43 H43 120.0 . .
C42 C43 C44 119.9(13) . .
C42 C43 H43 120.0 . .
C60 C61 C62 123.7(12) . .
C60 C61 H61 118.2 . .
C62 C61 H61 118.2 . .
C24 C23 C22 120.7(14) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C41 C42 H42 118.5 . .
C43 C42 C41 123.1(13) . .
C43 C42 H42 118.5 . .
O19 C77 H77 122.8 . .
O19 C77 H83 116.3 . .
O19 C77 N5B 114(2) . .
O19 C77 N5A 127(2) . .
N5B C77 H77 122.8 . .
N5A C77 H83 116.3 . .
C10 C11 H11 117.3 . .
N1 C11 C10 125.4(14) . .
N1 C11 H11 117.3 . .
H79A C79 H79B 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C78A C79 H79A 109.5 . .
C78A C79 H79B 109.5 . .
C78A C79 H79C 109.5 . .
C12 N1 C11 115.6(12) . .
C79 C78A H78A 113.9 . .
C79 C78A H78B 113.9 . .
C79 C78A H10A 108.2 . .
C79 C78A H10B 108.2 . .
C79 C78A N5A 117(3) . .
H78A C78A H78B 111.1 . .
H10A C78A H10B 107.3 . .
N5B C78A C79 89(3) . .
N5B C78A H78A 113.9 . .
N5B C78A H78B 113.9 . .
N5A C78A H10A 108.2 . .
N5A C78A H10B 108.2 . .
C77 N5B C78A 115(3) . .
C77 N5B C80 96(3) . .
C78A N5B C80 101(3) . .
N5B C80 H80A 110.5 . .
N5B C80 H80B 110.5 . .
H80A C80 H80B 108.7 . .
H4AA C80 H4AB 105.9 . .
C81 C80 N5B 106(3) . .
C81 C80 H80A 110.5 . .
C81 C80 H80B 110.5 . .
C81 C80 H4AA 105.2 . .
C81 C80 H4AB 105.2 . .
C81 C80 N5A 128(4) . .
N5A C80 H4AA 105.2 . .
N5A C80 H4AB 105.2 . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C77 N5A C78A 114(2) . .
C77 N5A C80 127(3) . .
C80 N5A C78A 118(2) . .
H86A C86 H86B 108.1 . .
C87 C86 H86A 109.5 . .
C87 C86 H86B 109.5 . .
N6 C86 H86A 109.5 . .
N6 C86 H86B 109.5 . .
N6 C86 C87 111(2) . .
C86 C87 H87A 109.5 . .
C86 C87 H87B 109.5 . .
C86 C87 H87C 109.5 . .
H87A C87 H87B 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
H85A C85 H85B 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C84 C85 H85A 109.5 . .
C84 C85 H85B 109.5 . .
C84 C85 H85C 109.5 . .
C86 N6 C84 116(3) . .
C83 N6 C86 128(3) . .
C83 N6 C84 117(3) . .
C85 C84 H84A 110.6 . .
C85 C84 H84B 110.6 . .
N6 C84 C85 106(3) . .
N6 C84 H84A 110.6 . .
N6 C84 H84B 110.6 . .
H84A C84 H84B 108.7 . .
O1BA C83 N6 115(3) . .
O1BA C83 H8AA 122.7 . .
N6 C83 H8AA 122.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C53 H53 0.9300 .
C53 C52 1.390(18) .
C53 C54 1.369(19) .
C52 H52 0.9300 .
C52 C51 1.387(16) .
C56 H56 0.9300 .
C56 C51 1.399(17) .
C56 C55 1.369(16) .
C54 H54 0.9300 .
C54 C55 1.392(16) .
C51 C49 1.485(16) .
C57 O12 1.256(14) .
C57 C55 1.496(17) .
C57 O11 1.280(14) .
C57 Gd3 2.846(14) 1_554
O12 Gd3 2.502(9) 1_554
O11 Gd3 2.451(8) 1_554
C71 H71 0.9300 .
C71 C70 1.398(15) .
C71 C72 1.382(14) .
C70 C75 1.390(14) .
C70 C68 1.511(14) .
C76 C74 1.485(14) .
C76 O15 1.257(13) .
C76 O16 1.266(12) .
C73 H73 0.9300 .
C73 C72 1.384(15) .
C73 C74 1.365(14) .
C72 H72 0.9300 .
C74 C75 1.384(13) .
C75 H75 0.9300 .
O15 Gd3 2.335(8) 1_454
O16 Gd2 2.335(7) 1_454
C59 C58 1.485(17) .
C59 C60 1.391(15) .
C59 C64 1.386(15) .
C58 O13 1.269(15) .
C58 O14 1.270(15) .
C58 Gd1 2.988(14) 1_455
O13 Gd1 2.846(9) 1_455
O13 Gd2 2.421(8) 1_455
O14 Gd1 2.348(8) 1_455
C60 H60 0.9300 .
C60 C61 1.364(18) .
C6 C5 1.401(17) .
C6 C7 1.387(16) .
C6 C8 1.456(17) .
C5 H5 0.9300 .
C5 C4 1.384(18) .
C3 H3 0.9300 .
C3 C4 1.341(18) .
C3 C2 1.417(16) .
C4 H4 0.9300 .
C7 H7 0.9300 .
C7 C2 1.408(16) .
C2 C1 1.479(17) .
C1 O1 1.258(14) .
C1 O2 1.265(14) .
O1 Gd2 2.282(9) 1_556
O2 Gd1 2.393(8) 1_556
O5 Gd1 2.308(7) 1_556
O5 C20 1.260(13) .
Gd1 C58 2.988(14) 1_655
Gd1 O13 2.846(9) 1_655
Gd1 O14 2.348(8) 1_655
Gd1 O2 2.393(8) 1_554
Gd1 O5 2.308(7) 1_554
Gd1 O10 2.285(8) .
Gd1 O8 2.327(8) .
Gd1 O2W 2.358(7) .
Gd1 N4 2.652(9) .
Gd2 O16 2.335(7) 1_656
Gd2 O13 2.421(8) 1_655
Gd2 O1 2.282(9) 1_554
Gd2 O3W 2.565(7) .
Gd2 O7 2.303(8) .
Gd2 O9 2.433(8) .
Gd2 O18 2.361(8) .
Gd2 O19 2.463(9) .
Gd3 C57 2.846(14) 1_556
Gd3 O12 2.502(9) 1_556
Gd3 O11 2.451(8) 1_556
Gd3 O15 2.335(8) 1_656
Gd3 O3W 2.473(7) .
Gd3 O17 2.495(9) .
Gd3 O3 2.393(8) .
Gd3 O6 2.374(9) .
Gd3 O18 2.772(9) .
Gd3 O1W 2.432(7) .
Gd3 C82 3.005(14) .
O10 C39 1.255(11) .
O17 C82 1.218(15) .
O3 C19 1.228(14) .
O6 C20 1.249(14) .
O7 C38 1.236(13) .
O8 C38 1.273(13) .
O9 C39 1.235(11) .
O18 C82 1.269(15) .
O2W H2WA 0.8745 .
O2W H2WB 0.8710 .
O1W H1WA 0.8933 .
O1W H1WB 0.8917 .
C38 C36 1.492(16) .
N4 C67 1.336(13) .
N4 C66 1.319(14) .
C39 C40 1.508(15) .
C27 C31 1.414(15) .
C27 C25 1.475(16) .
C27 C28 1.369(17) .
C46 C44 1.501(16) .
C46 C50 1.383(16) .
C46 C47 1.390(17) .
C67 H67 0.9300 .
C67 C68 1.377(15) .
O19 C77 1.221(17) .
C69 H69 0.9300 .
C69 C65 1.398(14) .
C69 C68 1.389(16) .
C37 H37 0.9300 .
C37 C36 1.381(15) .
C37 C32 1.375(16) .
C44 C45 1.406(16) .
C44 C43 1.382(16) .
C50 H50 0.9300 .
C50 C49 1.392(15) .
C66 H66 0.9300 .
C66 C65 1.412(16) .
C36 C35 1.393(16) .
C65 C63 1.488(16) .
N3 C48 1.341(15) .
N3 C47 1.334(14) .
C21 C26 1.386(15) .
C21 C20 1.510(17) .
C21 C22 1.398(16) .
C64 H64 0.9300 .
C64 C63 1.395(16) .
C14 H14 0.9300 .
C14 C13 1.418(16) .
C14 C15 1.369(16) .
C30 C31 1.384(15) .
C30 C32 1.467(16) .
C30 C29 1.390(17) .
C26 H26 0.9300 .
C26 C25 1.398(15) .
N2 C29 1.331(15) .
N2 C28 1.334(15) .
C13 C10 1.452(17) .
C13 C18 1.392(17) .
C9 H9 0.9300 .
C9 C8 1.382(16) .
C9 C10 1.392(17) .
C40 C45 1.392(14) .
C40 C41 1.384(15) .
C48 H48 0.9300 .
C48 C49 1.384(17) .
O4 C19 1.264(14) .
C35 H35 0.9300 .
C35 C34 1.388(17) .
C47 H47 0.9300 .
C8 C12 1.402(18) .
C15 C19 1.515(17) .
C15 C16 1.397(17) .
C31 H31 0.9300 .
C32 C33 1.420(17) .
C33 H33 0.9300 .
C33 C34 1.379(18) .
C63 C62 1.399(16) .
C34 H34 0.9300 .
C25 C24 1.372(15) .
C29 H29 0.9300 .
C10 C11 1.375(18) .
C45 H45 0.9300 .
C28 H28 0.9300 .
C62 H62 0.9300 .
C62 C61 1.366(18) .
C16 H16 0.9300 .
C16 C17 1.355(19) .
C41 H41 0.9300 .
C41 C42 1.373(18) .
C17 H17 0.9300 .
C17 C18 1.39(2) .
C24 H24 0.9300 .
C24 C23 1.370(18) .
C12 H12 0.9300 .
C12 N1 1.314(17) .
C22 H22 0.9300 .
C22 C23 1.399(18) .
C18 H18 0.9300 .
C43 H43 0.9300 .
C43 C42 1.345(17) .
C61 H61 0.9300 .
C23 H23 0.9300 .
C42 H42 0.9300 .
C77 H77 0.9300 .
C77 H83 0.9300 .
C77 N5B 1.42(5) .
C77 N5A 1.32(3) .
C11 H11 0.9300 .
C11 N1 1.352(18) .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C79 C78A 1.48(2) .
C78A H78A 0.9700 .
C78A H78B 0.9700 .
C78A H10A 0.9700 .
C78A H10B 0.9700 .
C78A N5B 1.47(5) .
C78A N5A 1.57(4) .
N5B C80 1.82(5) .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C80 H4AA 0.9700 .
C80 H4AB 0.9700 .
C80 C81 1.31(3) .
C80 N5A 1.39(3) .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C86 H86A 0.9700 .
C86 H86B 0.9700 .
C86 C87 1.77(4) .
C86 N6 1.53(3) .
C87 H87A 0.9600 .
C87 H87B 0.9600 .
C87 H87C 0.9600 .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
C85 C84 1.60(4) .
O1BA C83 1.258(14) .
N6 C84 1.55(4) .
N6 C83 1.365(13) .
C84 H84A 0.9700 .
C84 H84B 0.9700 .
C83 H8AA 0.9300 .
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
C53 C52 C51 C56 -3(2) . .
C53 C52 C51 C49 -179.1(15) . .
C53 C54 C55 C56 -2(2) . .
C53 C54 C55 C57 177.8(14) . .
C52 C53 C54 C55 1(3) . .
C52 C51 C49 C50 -145.8(14) . .
C52 C51 C49 C48 35(2) . .
C56 C51 C49 C50 38.2(19) . .
C56 C51 C49 C48 -141.0(13) . .
C54 C53 C52 C51 2(3) . .
C51 C56 C55 C54 1(2) . .
C51 C56 C55 C57 -179.3(11) . .
O12 C57 C55 C56 -179.8(12) . .
O12 C57 C55 C54 0.3(19) . .
O12 C57 O11 Gd3 -9.0(13) . 1_554
C55 C56 C51 C52 2(2) . .
C55 C56 C51 C49 178.1(11) . .
C55 C57 O12 Gd3 -169.5(10) . 1_554
C55 C57 O11 Gd3 169.4(10) . 1_554
O11 C57 O12 Gd3 8.8(12) . 1_554
O11 C57 C55 C56 1.8(18) . .
O11 C57 C55 C54 -178.1(12) . .
C71 C70 C75 C74 4(2) . .
C71 C70 C68 C67 11.9(18) . .
C71 C70 C68 C69 -168.2(12) . .
C70 C71 C72 C73 1(2) . .
C76 C74 C75 C70 178.2(12) . .
C73 C74 C75 C70 -6(2) . .
C72 C71 C70 C75 -1(2) . .
C72 C71 C70 C68 -177.3(12) . .
C72 C73 C74 C76 -178.6(13) . .
C72 C73 C74 C75 5(2) . .
C74 C76 O15 Gd3 163.9(9) . 1_454
C74 C76 O16 Gd2 156.1(9) . 1_454
C74 C73 C72 C71 -3(3) . .
C75 C70 C68 C67 -163.8(12) . .
C75 C70 C68 C69 16.1(18) . .
O15 C76 C74 C73 -170.1(13) . .
O15 C76 C74 C75 6(2) . .
O15 C76 O16 Gd2 -21(2) . 1_454
O16 C76 C74 C73 13(2) . .
O16 C76 C74 C75 -171.2(12) . .
O16 C76 O15 Gd3 -19(2) . 1_454
C59 C58 O13 Gd1 169.8(12) . 1_455
C59 C58 O13 Gd2 47(4) . 1_455
C59 C58 O14 Gd1 -168.0(9) . 1_455
C59 C60 C61 C62 1(3) . .
C59 C64 C63 C65 -178.1(12) . .
C59 C64 C63 C62 2(2) . .
C58 C59 C60 C61 175.8(14) . .
C58 C59 C64 C63 -177.3(12) . .
O13 C58 O14 Gd1 8.9(14) . 1_455
O14 C58 O13 Gd1 -7.0(11) . 1_455
O14 C58 O13 Gd2 -129(3) . 1_455
C60 C59 C58 O13 11(2) . .
C60 C59 C58 O14 -172.6(12) . .
C60 C59 C58 Gd1 152(3) . 1_455
C60 C59 C64 C63 2(2) . .
C6 C5 C4 C3 -7(2) . .
C6 C7 C2 C3 1.3(19) . .
C6 C7 C2 C1 172.5(12) . .
C6 C8 C12 N1 -176.6(15) . .
C5 C6 C7 C2 -2(2) . .
C5 C6 C8 C9 143.2(14) . .
C5 C6 C8 C12 -39(2) . .
C3 C2 C1 O1 11.9(19) . .
C3 C2 C1 O2 -170.6(12) . .
C4 C3 C2 C7 -4(2) . .
C4 C3 C2 C1 -174.8(13) . .
C7 C6 C5 C4 4(2) . .
C7 C6 C8 C9 -45(2) . .
C7 C6 C8 C12 133.1(15) . .
C7 C2 C1 O1 -159.3(12) . .
C7 C2 C1 O2 18.2(19) . .
C2 C3 C4 C5 6(2) . .
C2 C1 O1 Gd2 -155.9(13) . 1_556
C2 C1 O2 Gd1 -178.8(8) . 1_556
O1 C1 O2 Gd1 -2(2) . 1_556
O2 C1 O1 Gd2 27(3) . 1_556
Gd1 C58 O13 Gd2 -122(3) 1_455 1_455
Gd1 O10 C39 O9 31(4) . .
Gd1 O10 C39 C40 -150(2) . .
Gd1 O8 C38 O7 0.9(19) . .
Gd1 O8 C38 C36 -179.8(8) . .
Gd1 N4 C67 C68 -168.8(9) . .
Gd1 N4 C66 C65 168.5(10) . .
Gd2 O7 C38 O8 -55(2) . .
Gd2 O7 C38 C36 125.3(12) . .
Gd2 O9 C39 O10 -3.3(18) . .
Gd2 O9 C39 C40 178.1(8) . .
Gd2 O18 C82 Gd3 -113.1(9) . .
Gd2 O18 C82 O17 -110.5(13) . .
Gd2 O19 C77 N5B 175(2) . .
Gd2 O19 C77 N5A -150.8(19) . .
Gd3 O17 C82 O18 -3.0(15) . .
Gd3 O3 C19 O4 -13(2) . .
Gd3 O3 C19 C15 169.2(9) . .
Gd3 O6 C20 O5 -20(2) . .
Gd3 O6 C20 C21 162.3(9) . .
Gd3 O18 C82 O17 2.6(13) . .
O10 C39 C40 C45 1.8(18) . .
O10 C39 C40 C41 178.1(12) . .
O7 C38 C36 C37 -19.4(19) . .
O7 C38 C36 C35 161.5(13) . .
O8 C38 C36 C37 161.3(12) . .
O8 C38 C36 C35 -17.9(19) . .
O9 C39 C40 C45 -179.5(12) . .
O9 C39 C40 C41 -3(2) . .
C38 C36 C35 C34 173.6(14) . .
N4 C67 C68 C70 179.1(11) . .
N4 C67 C68 C69 -0.8(18) . .
N4 C66 C65 C69 2(2) . .
N4 C66 C65 C63 -173.3(12) . .
C39 C40 C45 C44 174.1(12) . .
C39 C40 C41 C42 -175.0(14) . .
C27 C25 C24 C23 -178.3(16) . .
C46 C44 C45 C40 -175.4(11) . .
C46 C44 C43 C42 174.0(15) . .
C46 C50 C49 C51 -177.1(12) . .
C46 C50 C49 C48 2.1(19) . .
C67 N4 C66 C65 -2.2(19) . .
O19 C77 N5B C78A 52(4) . .
O19 C77 N5B C80 157(2) . .
O19 C77 N5A C78A -15(4) . .
O19 C77 N5A C80 173(3) . .
C69 C65 C63 C64 -11(2) . .
C69 C65 C63 C62 168.8(14) . .
C37 C36 C35 C34 -6(2) . .
C37 C32 C33 C34 2(2) . .
C44 C46 C50 C49 173.9(11) . .
C44 C46 C47 N3 -175.8(11) . .
C44 C43 C42 C41 5(3) . .
C50 C46 C44 C45 -31.7(18) . .
C50 C46 C44 C43 148.5(14) . .
C50 C46 C47 N3 0.0(19) . .
C66 N4 C67 C68 1.5(18) . .
C66 C65 C63 C64 163.8(12) . .
C66 C65 C63 C62 -16(2) . .
C36 C37 C32 C30 178.3(13) . .
C36 C37 C32 C33 -3(2) . .
C36 C35 C34 C33 5(2) . .
C65 C69 C68 C70 -179.1(11) . .
C65 C69 C68 C67 0.9(18) . .
C65 C63 C62 C61 176.2(15) . .
N3 C48 C49 C51 178.5(12) . .
N3 C48 C49 C50 -1(2) . .
C21 C26 C25 C27 179.4(13) . .
C21 C26 C25 C24 1(2) . .
C21 C22 C23 C24 -2(3) . .
C64 C59 C58 O13 -170.4(12) . .
C64 C59 C58 O14 6.4(19) . .
C64 C59 C58 Gd1 -29(4) . 1_455
C64 C59 C60 C61 -3(2) . .
C64 C63 C62 C61 -4(2) . .
C14 C13 C10 C9 29(2) . .
C14 C13 C10 C11 -149.3(16) . .
C14 C13 C18 C17 1(2) . .
C14 C15 C19 O3 -1(2) . .
C14 C15 C19 O4 -179.0(13) . .
C14 C15 C16 C17 -1(2) . .
C30 C32 C33 C34 -179.2(15) . .
C26 C21 C20 O5 177.6(12) . .
C26 C21 C20 O6 -4.0(19) . .
C26 C21 C22 C23 4(2) . .
C26 C25 C24 C23 0(2) . .
C13 C14 C15 C19 -175.1(13) . .
C13 C14 C15 C16 2(2) . .
C13 C10 C11 N1 179.9(16) . .
C68 C70 C75 C74 179.5(12) . .
C68 C69 C65 C66 -1.5(18) . .
C68 C69 C65 C63 173.9(12) . .
C9 C8 C12 N1 2(2) . .
C9 C10 C11 N1 1(3) . .
C40 C41 C42 C43 -3(3) . .
C48 N3 C47 C46 1.3(19) . .
C47 C46 C44 C45 143.9(13) . .
C47 C46 C44 C43 -36.0(19) . .
C47 C46 C50 C49 -1.8(18) . .
C47 N3 C48 C49 -1(2) . .
C8 C6 C5 C4 176.0(14) . .
C8 C6 C7 C2 -173.6(12) . .
C8 C9 C10 C13 -179.9(13) . .
C8 C9 C10 C11 -1(2) . .
C8 C12 N1 C11 -2(3) . .
C15 C14 C13 C10 -179.6(14) . .
C15 C14 C13 C18 -2(2) . .
C15 C16 C17 C18 0(3) . .
C31 C27 C25 C26 -28(2) . .
C31 C27 C25 C24 150.4(14) . .
C31 C27 C28 N2 -1(2) . .
C31 C30 C32 C37 31(2) . .
C31 C30 C32 C33 -147.9(14) . .
C31 C30 C29 N2 0(2) . .
C20 C21 C26 C25 177.4(12) . .
C20 C21 C22 C23 -176.7(15) . .
C32 C37 C36 C38 -174.4(13) . .
C32 C37 C36 C35 5(2) . .
C32 C30 C31 C27 178.8(12) . .
C32 C30 C29 N2 -178.8(14) . .
C32 C33 C34 C35 -3(2) . .
C19 C15 C16 C17 176.2(15) . .
C63 C62 C61 C60 2(3) . .
C25 C27 C31 C30 -179.7(13) . .
C25 C27 C28 N2 179.1(15) . .
C25 C24 C23 C22 1(3) . .
C29 C30 C31 C27 0(2) . .
C29 C30 C32 C37 -150.5(14) . .
C29 C30 C32 C33 31(2) . .
C29 N2 C28 C27 1(3) . .
C10 C13 C18 C17 178.2(16) . .
C10 C9 C8 C6 178.1(14) . .
C10 C9 C8 C12 0(2) . .
C10 C11 N1 C12 0(3) . .
C45 C44 C43 C42 -6(2) . .
C45 C40 C41 C42 1(2) . .
C28 C27 C31 C30 1(2) . .
C28 C27 C25 C26 151.6(15) . .
C28 C27 C25 C24 -30(2) . .
C28 N2 C29 C30 -1(2) . .
C16 C15 C19 O3 -178.2(13) . .
C16 C15 C19 O4 4(2) . .
C16 C17 C18 C13 0(3) . .
C41 C40 C45 C44 -2.2(19) . .
C22 C21 C26 C25 -3(2) . .
C22 C21 C20 O5 -2.1(19) . .
C22 C21 C20 O6 176.3(13) . .
C18 C13 C10 C9 -148.0(16) . .
C18 C13 C10 C11 33(2) . .
C43 C44 C45 C40 4.5(19) . .
C77 N5B C80 C81 145(3) . .
C77 N5B C80 N5A -48(5) . .
C79 C78A N5B C77 -133(4) . .
C79 C78A N5B C80 125(3) . .
C79 C78A N5A C77 -84(3) . .
C79 C78A N5A C80 89(4) . .
C78A N5B C80 C81 -98(4) . .
C78A N5B C80 N5A 69(6) . .
N5B C77 N5A C78A 61(5) . .
N5B C77 N5A C80 -111(6) . .
N5B C78A N5A C77 -69(4) . .
N5B C78A N5A C80 104(5) . .
N5B C80 N5A C77 96(7) . .
N5B C80 N5A C78A -76(6) . .
C81 C80 N5A C77 112(5) . .
C81 C80 N5A C78A -59(6) . .
N5A C77 N5B C78A -70(5) . .
N5A C77 N5B C80 35(4) . .
N5A C78A N5B C77 61(4) . .
N5A C78A N5B C80 -42(3) . .
C86 N6 C84 C85 84(3) . .
C86 N6 C83 O1BA 4(6) . .
C87 C86 N6 C84 97(3) . .
C87 C86 N6 C83 -86(4) . .
C84 N6 C83 O1BA -179(4) . .
C83 N6 C84 C85 -94(3) . .
