#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:11:27 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/10/1561027.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_1561027
loop_
_publ_author_name
'Deacy, Arron C.'
'Durr, Christopher B.'
'Kerr, Ryan W. F.'
'Williams, Charlotte K.'
_publ_section_title
;
 Heterodinuclear catalysts Zn(ii)/M and Mg(ii)/M, where M = Na(i), Ca(ii)
 or Cd(ii), for phthalic anhydride/cyclohexene oxide ring opening
 copolymerisation
;
_journal_issue                   9
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              3109
_journal_page_last               3118
_journal_paper_doi               10.1039/D1CY00238D
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C63 H72 Mg3 N6 O12'
_chemical_formula_sum            'C63 H72 Mg3 N6 O12'
_chemical_formula_weight         1178.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-19 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.6385(5)
_cell_length_b                   12.1506(2)
_cell_length_c                   18.5863(3)
_cell_measurement_reflns_used    11925
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.895
_cell_measurement_theta_min      3.269
_cell_volume                     6015.90(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38599
_diffrn_reflns_point_group_measured_fraction_full 0.827
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.091
_diffrn_reflns_theta_min         3.318
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.70743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 2985 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         10130
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0456
_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)+(0.0695P)²+1.7386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.567
_reflns_Friedel_fraction_full    0.641
_reflns_Friedel_fraction_max     0.602
_reflns_number_gt                9223
_reflns_number_total             10130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cy00238d2.cif
_cod_data_source_block           045ckw17
_cod_depositor_comments
'Adding full bibliography for 1561024--1561035.cif.'
_cod_database_code               1561027
_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   0.990
_shelx_estimated_absorpt_t_min   0.823
_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
 O12-C63A \\sim O12-C63B
 with sigma of 0.02
3. Others
 Sof(C63B)=Sof(H63D)=Sof(H63E)=Sof(H63F)=1-FVAR(1)
 Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C29(H29A,H29B), C31(H31A,H31B), C50(H50A,H50B),
 C52(H52A,H52B)
4.b Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C),
 C63A(H63A,H63B,H63C), C63B(H63D,H63E,H63F)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C13(H13), C14(H14), C15(H15),
 C24(H24), C25(H25), C26(H26), C28(H28), C32(H32), C34(H34), C35(H35), C36(H36),
  C45(H45), C46(H46), C47(H47), C49(H49), C53(H53), C55(H55), C56(H56), C57(H57)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.29239(13) -0.0137(3) 0.4580(2) 0.0285(7) Uani 1 1 d . . . . .
C2 C 0.29015(14) -0.1201(3) 0.4914(2) 0.0326(8) Uani 1 1 d . . . . .
C3 C 0.25610(16) -0.1988(3) 0.4700(3) 0.0419(9) Uani 1 1 d . . . . .
H3 H 0.256244 -0.268781 0.492804 0.050 Uiso 1 1 calc R . . . .
C4 C 0.22136(18) -0.1777(4) 0.4155(3) 0.0478(11) Uani 1 1 d . . . . .
H4 H 0.197982 -0.232458 0.401094 0.057 Uiso 1 1 calc R . . . .
C5 C 0.22166(16) -0.0756(4) 0.3829(3) 0.0409(9) Uani 1 1 d . . . . .
H5 H 0.198161 -0.060521 0.345706 0.049 Uiso 1 1 calc R . . . .
C6 C 0.25609(13) 0.0071(3) 0.4035(2) 0.0314(8) Uani 1 1 d . . . . .
C7 C 0.25092(14) 0.1131(3) 0.3686(2) 0.0309(7) Uani 1 1 d . . . . .
H7 H 0.224420 0.119966 0.334724 0.037 Uiso 1 1 calc R . . . .
C8 C 0.26249(15) 0.2993(3) 0.3413(2) 0.0348(8) Uani 1 1 d . . . . .
H8A H 0.236179 0.280727 0.305737 0.042 Uiso 1 1 calc R . . . .
H8B H 0.291497 0.330180 0.314843 0.042 Uiso 1 1 calc R . . . .
C9 C 0.24200(14) 0.3870(3) 0.3935(2) 0.0325(8) Uani 1 1 d . . . . .
C10 C 0.28355(14) 0.4289(3) 0.4437(2) 0.0331(8) Uani 1 1 d . . . . .
H10A H 0.310334 0.462637 0.414047 0.040 Uiso 1 1 calc R . . . .
H10B H 0.269426 0.487336 0.474785 0.040 Uiso 1 1 calc R . . . .
C11 C 0.29820(13) 0.3498(3) 0.5570(2) 0.0306(7) Uani 1 1 d . . . . .
H11 H 0.276942 0.406951 0.574030 0.037 Uiso 1 1 calc R . . . .
C12 C 0.31947(13) 0.2748(3) 0.6102(2) 0.0281(7) Uani 1 1 d . . . . .
C13 C 0.29494(15) 0.2660(4) 0.6771(2) 0.0398(9) Uani 1 1 d . . . . .
H13 H 0.265521 0.308292 0.685510 0.048 Uiso 1 1 calc R . . . .
C14 C 0.31242(17) 0.1984(4) 0.7300(2) 0.0450(10) Uani 1 1 d . . . . .
H14 H 0.294718 0.191338 0.774133 0.054 Uiso 1 1 calc R . . . .
C15 C 0.35629(18) 0.1401(3) 0.7184(2) 0.0403(9) Uani 1 1 d . . . . .
H15 H 0.368735 0.093053 0.755120 0.048 Uiso 1 1 calc R . . . .
C16 C 0.38252(15) 0.1493(3) 0.6540(2) 0.0311(7) Uani 1 1 d . . . . .
C17 C 0.36519(13) 0.2169(3) 0.59747(19) 0.0241(6) Uani 1 1 d . . . . .
C18 C 0.3095(2) -0.0993(4) 0.6124(3) 0.0523(11) Uani 1 1 d . . . . .
H18A H 0.334170 -0.119618 0.649155 0.078 Uiso 1 1 calc R . . . .
H18B H 0.308272 -0.018937 0.607879 0.078 Uiso 1 1 calc R . . . .
H18C H 0.276342 -0.126882 0.626310 0.078 Uiso 1 1 calc R . . . .
C19 C 0.19763(15) 0.3428(4) 0.4369(3) 0.0396(9) Uani 1 1 d . . . . .
H19A H 0.208726 0.280440 0.466353 0.059 Uiso 1 1 calc R . . . .
H19B H 0.184649 0.401070 0.468311 0.059 Uiso 1 1 calc R . . . .
H19C H 0.171087 0.318599 0.404053 0.059 Uiso 1 1 calc R . . . .
C20 C 0.22504(19) 0.4845(4) 0.3473(3) 0.0486(11) Uani 1 1 d . . . . .
H20A H 0.253617 0.512482 0.319614 0.073 Uiso 1 1 calc R . . . .
H20B H 0.198536 0.460539 0.314298 0.073 Uiso 1 1 calc R . . . .
H20C H 0.212097 0.543010 0.378556 0.073 Uiso 1 1 calc R . . . .
C21 C 0.4319(2) 0.0074(5) 0.6038(3) 0.0655(17) Uani 1 1 d . . . . .
H21A H 0.466329 -0.021110 0.605056 0.098 Uiso 1 1 calc R . . . .
H21B H 0.408657 -0.049911 0.620122 0.098 Uiso 1 1 calc R . . . .
H21C H 0.423402 0.029028 0.554517 0.098 Uiso 1 1 calc R . . . .
C22 C 0.42082(12) 0.3024(3) 0.34452(19) 0.0241(6) Uani 1 1 d . . . . .
C23 C 0.40725(13) 0.2112(3) 0.3018(2) 0.0285(7) Uani 1 1 d . . . . .
C24 C 0.42353(15) 0.1993(4) 0.2320(2) 0.0347(8) Uani 1 1 d . . . . .
H24 H 0.412954 0.138081 0.204030 0.042 Uiso 1 1 calc R . . . .
C25 C 0.45585(16) 0.2783(4) 0.2026(2) 0.0376(9) Uani 1 1 d . . . . .
H25 H 0.467573 0.270340 0.154630 0.045 Uiso 1 1 calc R . . . .
C26 C 0.47073(14) 0.3677(3) 0.2433(2) 0.0337(8) Uani 1 1 d . . . . .
H26 H 0.492227 0.421443 0.222572 0.040 Uiso 1 1 calc R . . . .
C27 C 0.45446(13) 0.3805(3) 0.3152(2) 0.0279(7) Uani 1 1 d . . . . .
C28 C 0.47169(13) 0.4733(3) 0.3578(2) 0.0288(7) Uani 1 1 d . . . . .
H28 H 0.486511 0.533780 0.333248 0.035 Uiso 1 1 calc R . . . .
C29 C 0.48131(13) 0.5814(3) 0.4622(2) 0.0298(8) Uani 1 1 d . . . . .
H29A H 0.503647 0.624877 0.430551 0.036 Uiso 1 1 calc R . . . .
H29B H 0.499874 0.564953 0.507123 0.036 Uiso 1 1 calc R . . . .
C30 C 0.43380(13) 0.6502(3) 0.4805(2) 0.0299(7) Uani 1 1 d . . . . .
C31 C 0.39071(13) 0.5741(3) 0.5060(2) 0.0295(7) Uani 1 1 d . . . . .
H31A H 0.365170 0.618461 0.531575 0.035 Uiso 1 1 calc R . . . .
H31B H 0.374407 0.540053 0.463583 0.035 Uiso 1 1 calc R . . . .
C32 C 0.40251(13) 0.4989(3) 0.6210(2) 0.0286(7) Uani 1 1 d . . . . .
H32 H 0.382621 0.559016 0.636984 0.034 Uiso 1 1 calc R . . . .
C33 C 0.42341(13) 0.4253(3) 0.6754(2) 0.0275(7) Uani 1 1 d . . . . .
C34 C 0.40359(14) 0.4247(3) 0.7449(2) 0.0310(7) Uani 1 1 d . . . . .
H34 H 0.377068 0.473968 0.756395 0.037 Uiso 1 1 calc R . . . .
C35 C 0.42141(15) 0.3547(3) 0.7974(2) 0.0351(8) Uani 1 1 d . . . . .
H35 H 0.407152 0.355472 0.844218 0.042 Uiso 1 1 calc R . . . .
C36 C 0.46078(15) 0.2824(3) 0.7809(2) 0.0322(8) Uani 1 1 d . . . . .
H36 H 0.473335 0.233485 0.816495 0.039 Uiso 1 1 calc R . . . .
C37 C 0.48111(12) 0.2830(3) 0.7127(2) 0.0264(7) Uani 1 1 d . . . . .
C38 C 0.46350(12) 0.3538(3) 0.65816(19) 0.0235(6) Uani 1 1 d . . . . .
C39 C 0.3725(2) 0.0307(4) 0.3121(3) 0.0491(11) Uani 1 1 d . . . . .
H39A H 0.350250 -0.011922 0.343508 0.074 Uiso 1 1 calc R . . . .
H39B H 0.358329 0.033303 0.263473 0.074 Uiso 1 1 calc R . . . .
H39C H 0.405637 -0.004179 0.310547 0.074 Uiso 1 1 calc R . . . .
C40 C 0.41516(17) 0.7113(3) 0.4138(3) 0.0393(9) Uani 1 1 d . . . . .
H40A H 0.406579 0.658042 0.376158 0.059 Uiso 1 1 calc R . . . .
H40B H 0.385353 0.754631 0.426168 0.059 Uiso 1 1 calc R . . . .
H40C H 0.441606 0.760564 0.396196 0.059 Uiso 1 1 calc R . . . .
C41 C 0.44734(16) 0.7324(3) 0.5396(3) 0.0379(9) Uani 1 1 d . . . . .
H41A H 0.459247 0.692484 0.582123 0.057 Uiso 1 1 calc R . . . .
H41B H 0.473856 0.781654 0.522314 0.057 Uiso 1 1 calc R . . . .
H41C H 0.417603 0.775721 0.552287 0.057 Uiso 1 1 calc R . . . .
C42 C 0.53205(17) 0.1241(4) 0.7326(2) 0.0394(9) Uani 1 1 d . . . . .
H42A H 0.559196 0.082515 0.709659 0.059 Uiso 1 1 calc R . . . .
H42B H 0.543303 0.150655 0.779735 0.059 Uiso 1 1 calc R . . . .
H42C H 0.502760 0.076212 0.738885 0.059 Uiso 1 1 calc R . . . .
C43 C 0.53490(13) 0.2392(3) 0.41652(19) 0.0247(6) Uani 1 1 d . . . . .
C44 C 0.52532(14) 0.1562(3) 0.3642(2) 0.0294(7) Uani 1 1 d . . . . .
C45 C 0.55258(15) 0.1529(4) 0.3004(2) 0.0361(8) Uani 1 1 d . . . . .
H45 H 0.545775 0.096630 0.266261 0.043 Uiso 1 1 calc R . . . .
C46 C 0.58934(16) 0.2298(4) 0.2858(2) 0.0395(9) Uani 1 1 d . . . . .
H46 H 0.606774 0.228029 0.241210 0.047 Uiso 1 1 calc R . . . .
C47 C 0.60059(14) 0.3093(3) 0.3363(2) 0.0333(8) Uani 1 1 d . . . . .
H47 H 0.626061 0.361891 0.326450 0.040 Uiso 1 1 calc R . . . .
C48 C 0.57484(12) 0.3132(3) 0.4021(2) 0.0268(7) Uani 1 1 d . . . . .
C49 C 0.59055(13) 0.3978(3) 0.4532(2) 0.0287(7) Uani 1 1 d . . . . .
H49 H 0.608079 0.459524 0.434389 0.034 Uiso 1 1 calc R . . . .
C50 C 0.60128(14) 0.4888(3) 0.5636(2) 0.0329(8) Uani 1 1 d . . . . .
H50A H 0.572904 0.520453 0.591124 0.039 Uiso 1 1 calc R . . . .
H50B H 0.613684 0.546391 0.530394 0.039 Uiso 1 1 calc R . . . .
C51 C 0.64374(14) 0.4589(3) 0.6167(2) 0.0326(8) Uani 1 1 d . . . . .
C52 C 0.62541(15) 0.3739(3) 0.6723(2) 0.0351(8) Uani 1 1 d . . . . .
H52A H 0.651390 0.364786 0.709944 0.042 Uiso 1 1 calc R . . . .
H52B H 0.594621 0.402014 0.695823 0.042 Uiso 1 1 calc R . . . .
C53 C 0.64619(14) 0.1893(3) 0.6534(2) 0.0345(8) Uani 1 1 d . . . . .
H53 H 0.672556 0.205912 0.686077 0.041 Uiso 1 1 calc R . . . .
C54 C 0.64560(15) 0.0784(4) 0.6236(2) 0.0373(9) Uani 1 1 d . . . . .
C55 C 0.68607(16) 0.0080(4) 0.6418(3) 0.0458(11) Uani 1 1 d . . . . .
H55 H 0.711230 0.033619 0.673917 0.055 Uiso 1 1 calc R . . . .
C56 C 0.6898(2) -0.0962(4) 0.6142(3) 0.0558(14) Uani 1 1 d . . . . .
H56 H 0.716948 -0.142379 0.627690 0.067 Uiso 1 1 calc R . . . .
C57 C 0.6536(2) -0.1341(4) 0.5663(3) 0.0510(12) Uani 1 1 d . . . . .
H57 H 0.656688 -0.205640 0.546156 0.061 Uiso 1 1 calc R . . . .
C58 C 0.61292(18) -0.0687(3) 0.5478(3) 0.0439(10) Uani 1 1 d . . . . .
C59 C 0.60772(15) 0.0416(3) 0.5759(2) 0.0340(8) Uani 1 1 d . . . . .
C60 C 0.4747(2) 0.0348(4) 0.4376(3) 0.0609(14) Uani 1 1 d . . . . .
H60A H 0.447116 -0.017763 0.431047 0.091 Uiso 1 1 calc R . . . .
H60B H 0.503740 -0.003237 0.458201 0.091 Uiso 1 1 calc R . . . .
H60C H 0.463902 0.093627 0.470189 0.091 Uiso 1 1 calc R . . . .
C61 C 0.65801(16) 0.5636(4) 0.6584(3) 0.0427(9) Uani 1 1 d . . . . .
H61A H 0.628645 0.590827 0.684711 0.064 Uiso 1 1 calc R . . . .
H61B H 0.684987 0.546692 0.692484 0.064 Uiso 1 1 calc R . . . .
H61C H 0.669485 0.620092 0.624531 0.064 Uiso 1 1 calc R . . . .
C62 C 0.68940(15) 0.4164(3) 0.5757(2) 0.0370(8) Uani 1 1 d . . . . .
H62A H 0.680245 0.349642 0.549191 0.056 Uiso 1 1 calc R . . . .
H62B H 0.700889 0.472816 0.541828 0.056 Uiso 1 1 calc R . . . .
H62C H 0.716391 0.399417 0.609781 0.056 Uiso 1 1 calc R . . . .
N1 N 0.27820(11) 0.1988(3) 0.37855(17) 0.0282(6) Uani 1 1 d . . . . .
N2 N 0.30599(10) 0.3446(2) 0.48936(17) 0.0257(6) Uani 1 1 d . . . . .
N3 N 0.40920(10) 0.4876(2) 0.55373(17) 0.0252(6) Uani 1 1 d . . . . .
N4 N 0.46808(11) 0.4785(2) 0.42651(17) 0.0268(6) Uani 1 1 d . . . . .
N5 N 0.58276(11) 0.3960(2) 0.52115(17) 0.0272(6) Uani 1 1 d . . . . .
N6 N 0.61473(11) 0.2670(3) 0.64013(18) 0.0307(6) Uani 1 1 d . . . . .
O1 O 0.32580(9) 0.05677(19) 0.47829(15) 0.0287(5) Uani 1 1 d . . . . .
O2 O 0.39036(9) 0.22801(19) 0.53684(13) 0.0234(5) Uani 1 1 d . . . . .
O3 O 0.32359(11) -0.1460(2) 0.54549(19) 0.0411(7) Uani 1 1 d . . . . .
O4 O 0.42826(13) 0.0970(2) 0.64820(19) 0.0449(7) Uani 1 1 d . . . . .
O5 O 0.40186(9) 0.30820(19) 0.40964(13) 0.0239(5) Uani 1 1 d . . . . .
O6 O 0.48509(8) 0.34712(19) 0.59442(13) 0.0230(5) Uani 1 1 d . . . . .
O7 O 0.37721(10) 0.1391(2) 0.33926(15) 0.0300(5) Uani 1 1 d . . . . .
O8 O 0.51878(10) 0.2156(2) 0.68844(15) 0.0308(5) Uani 1 1 d . . . . .
O9 O 0.50764(8) 0.24787(18) 0.47593(13) 0.0229(5) Uani 1 1 d . . . . .
O10 O 0.56993(11) 0.0999(2) 0.55702(17) 0.0356(6) Uani 1 1 d . . . . .
O11 O 0.48778(11) 0.0800(2) 0.37102(16) 0.0374(6) Uani 1 1 d . . . . .
O12 O 0.57677(14) -0.1048(3) 0.5023(2) 0.0561(9) Uani 1 1 d D . . . .
Mg1 Mg 0.34710(4) 0.20440(9) 0.44488(6) 0.0229(2) Uani 1 1 d . . . . .
Mg2 Mg 0.44419(4) 0.34096(8) 0.49962(6) 0.0208(2) Uani 1 1 d . . . . .
Mg3 Mg 0.54638(4) 0.25247(9) 0.57254(6) 0.0246(2) Uani 1 1 d . . . . .
C63A C 0.5851(4) -0.0847(10) 0.4264(5) 0.060(3) Uani 0.522(14) 1 d D . P A 1
H63A H 0.556870 -0.114043 0.398640 0.091 Uiso 0.522(14) 1 calc R . P A 1
H63B H 0.587973 -0.005322 0.418003 0.091 Uiso 0.522(14) 1 calc R . P A 1
H63C H 0.616210 -0.121117 0.411264 0.091 Uiso 0.522(14) 1 calc R . P A 1
C63B C 0.5863(5) -0.1997(10) 0.4738(12) 0.093(7) Uani 0.478(14) 1 d D . P A 2
H63D H 0.558746 -0.220653 0.441688 0.139 Uiso 0.478(14) 1 calc R . P A 2
H63E H 0.617619 -0.195350 0.446214 0.139 Uiso 0.478(14) 1 calc R . P A 2
H63F H 0.589840 -0.254961 0.511864 0.139 Uiso 0.478(14) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
C6 C1 C2 116.1(3) . . ?
O1 C1 C2 120.0(3) . . ?
O1 C1 C6 123.9(3) . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 O3 118.5(4) . . ?
O3 C2 C1 119.6(3) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C7 122.8(3) . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 C7 116.7(4) . . ?
C6 C7 H7 116.4 . . ?
N1 C7 C6 127.1(3) . . ?
N1 C7 H7 116.4 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
N1 C8 C9 112.4(3) . . ?
C10 C9 C8 110.9(3) . . ?
C19 C9 C8 111.3(3) . . ?
C19 C9 C10 110.6(4) . . ?
C19 C9 C20 109.9(3) . . ?
C20 C9 C8 106.7(4) . . ?
C20 C9 C10 107.3(3) . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N2 C10 C9 114.6(3) . . ?
N2 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
C12 C11 H11 117.5 . . ?
N2 C11 H11 117.5 . . ?
N2 C11 C12 124.9(3) . . ?
C13 C12 C11 117.7(3) . . ?
C13 C12 C17 120.3(4) . . ?
C17 C12 C11 121.9(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(4) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 121.6(4) . . ?
O4 C16 C15 118.3(4) . . ?
O4 C16 C17 120.0(4) . . ?
C16 C17 C12 116.3(3) . . ?
O2 C17 C12 121.7(3) . . ?
O2 C17 C16 122.0(3) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C20 H20A 109.5 . . ?
C9 C20 H20B 109.5 . . ?
C9 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
C23 C22 C27 118.2(3) . . ?
O5 C22 C23 117.6(3) . . ?
O5 C22 C27 124.2(3) . . ?
C24 C23 C22 122.2(4) . . ?
O7 C23 C22 111.3(3) . . ?
O7 C23 C24 126.4(3) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.3(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C28 120.8(3) . . ?
C26 C27 C22 119.0(3) . . ?
C26 C27 C28 120.2(3) . . ?
C27 C28 H28 118.1 . . ?
N4 C28 C27 123.8(3) . . ?
N4 C28 H28 118.1 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
N4 C29 H29A 109.4 . . ?
N4 C29 H29B 109.4 . . ?
N4 C29 C30 111.3(3) . . ?
C31 C30 C29 110.4(3) . . ?
C40 C30 C29 110.5(3) . . ?
C40 C30 C31 107.3(3) . . ?
C40 C30 C41 110.1(3) . . ?
C41 C30 C29 108.4(3) . . ?
C41 C30 C31 110.2(3) . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
N3 C31 C30 111.4(3) . . ?
N3 C31 H31A 109.3 . . ?
N3 C31 H31B 109.3 . . ?
C33 C32 H32 117.9 . . ?
N3 C32 H32 117.9 . . ?
N3 C32 C33 124.2(3) . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 C38 119.5(4) . . ?
C38 C33 C32 120.5(3) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.8(4) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(4) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C38 122.2(3) . . ?
O8 C37 C36 126.0(3) . . ?
O8 C37 C38 111.8(3) . . ?
C37 C38 C33 117.6(3) . . ?
O6 C38 C33 124.8(3) . . ?
O6 C38 C37 117.6(3) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
C30 C40 H40A 109.5 . . ?
C30 C40 H40B 109.5 . . ?
C30 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C30 C41 H41A 109.5 . . ?
C30 C41 H41B 109.5 . . ?
C30 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C42 H42A 109.5 . . ?
O8 C42 H42B 109.5 . . ?
O8 C42 H42C 109.5 . . ?
C48 C43 C44 117.0(3) . . ?
O9 C43 C44 121.8(3) . . ?
O9 C43 C48 121.2(3) . . ?
C45 C44 C43 120.6(4) . . ?
O11 C44 C43 123.2(3) . . ?
O11 C44 C45 116.1(3) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(4) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(4) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.7(4) . . ?
C48 C47 H47 119.6 . . ?
C43 C48 C49 122.5(3) . . ?
C47 C48 C43 120.7(4) . . ?
C47 C48 C49 116.8(3) . . ?
C48 C49 H49 117.2 . . ?
N5 C49 C48 125.7(3) . . ?
N5 C49 H49 117.2 . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
N5 C50 H50A 108.7 . . ?
N5 C50 H50B 108.7 . . ?
N5 C50 C51 114.2(3) . . ?
C52 C51 C50 110.7(3) . . ?
C61 C51 C50 108.0(3) . . ?
C61 C51 C52 107.2(4) . . ?
C62 C51 C50 110.1(4) . . ?
C62 C51 C52 111.1(3) . . ?
C62 C51 C61 109.6(3) . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
N6 C52 C51 112.6(3) . . ?
N6 C52 H52A 109.1 . . ?
N6 C52 H52B 109.1 . . ?
C54 C53 H53 116.6 . . ?
N6 C53 H53 116.6 . . ?
N6 C53 C54 126.8(4) . . ?
C55 C54 C53 117.4(4) . . ?
C55 C54 C59 120.0(4) . . ?
C59 C54 C53 122.5(3) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.6(5) . . ?
C56 C55 H55 119.2 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.8(4) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.7(5) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 C59 121.1(5) . . ?
O12 C58 C57 121.6(4) . . ?
O12 C58 C59 117.3(4) . . ?
C54 C59 C58 116.8(4) . . ?
O10 C59 C54 123.9(4) . . ?
O10 C59 C58 119.3(4) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O11 C60 H60A 109.5 . . ?
O11 C60 H60B 109.5 . . ?
O11 C60 H60C 109.5 . . ?
C51 C61 H61A 109.5 . . ?
C51 C61 H61B 109.5 . . ?
C51 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C51 C62 H62A 109.5 . . ?
C51 C62 H62B 109.5 . . ?
C51 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C7 N1 C8 116.6(3) . . ?
C7 N1 Mg1 125.1(3) . . ?
C8 N1 Mg1 118.4(2) . . ?
C10 N2 Mg1 122.1(3) . . ?
C11 N2 C10 118.1(3) . . ?
C11 N2 Mg1 119.5(2) . . ?
C31 N3 Mg2 116.0(2) . . ?
C32 N3 C31 118.3(3) . . ?
C32 N3 Mg2 125.7(2) . . ?
C28 N4 C29 118.5(3) . . ?
C28 N4 Mg2 126.0(2) . . ?
C29 N4 Mg2 115.5(2) . . ?
C49 N5 C50 117.7(3) . . ?
C49 N5 Mg3 120.7(2) . . ?
C50 N5 Mg3 121.5(2) . . ?
C52 N6 Mg3 117.6(2) . . ?
C53 N6 C52 116.6(3) . . ?
C53 N6 Mg3 125.8(3) . . ?
C1 O1 Mg1 134.9(2) . . ?
C17 O2 Mg1 114.0(2) . . ?
C17 O2 Mg2 134.1(2) . . ?
Mg1 O2 Mg2 101.39(11) . . ?
C2 O3 C18 112.1(3) . . ?
C21 O4 C16 118.5(4) . . ?
C22 O5 Mg1 122.6(2) . . ?
C22 O5 Mg2 123.3(2) . . ?
Mg1 O5 Mg2 104.54(12) . . ?
C38 O6 Mg2 122.4(2) . . ?
C38 O6 Mg3 124.3(2) . . ?
Mg3 O6 Mg2 103.36(11) . . ?
C23 O7 C39 117.6(3) . . ?
C23 O7 Mg1 115.0(2) . . ?
C39 O7 Mg1 127.1(3) . . ?
C37 O8 C42 117.2(3) . . ?
C37 O8 Mg3 115.0(2) . . ?
C42 O8 Mg3 127.4(2) . . ?
C43 O9 Mg2 131.6(2) . . ?
C43 O9 Mg3 116.8(2) . . ?
Mg3 O9 Mg2 101.92(11) . . ?
C59 O10 Mg3 136.7(3) . . ?
C44 O11 C60 122.0(3) . . ?
C58 O12 C63A 116.3(6) . . ?
C63B O12 C58 113.9(8) . . ?
N1 Mg1 O7 78.46(11) . . ?
N1 Mg1 Mg2 148.63(10) . . ?
N2 Mg1 N1 79.56(12) . . ?
N2 Mg1 O7 141.07(12) . . ?
N2 Mg1 Mg2 83.23(8) . . ?
O1 Mg1 N1 84.80(12) . . ?
O1 Mg1 N2 116.30(12) . . ?
O1 Mg1 O2 91.49(11) . . ?
O1 Mg1 O5 150.08(11) . . ?
O1 Mg1 O7 93.21(11) . . ?
O1 Mg1 Mg2 126.48(9) . . ?
O2 Mg1 N1 157.12(12) . . ?
O2 Mg1 N2 81.92(11) . . ?
O2 Mg1 O7 124.35(11) . . ?
O2 Mg1 Mg2 39.54(7) . . ?
O5 Mg1 N1 115.72(12) . . ?
O5 Mg1 N2 89.89(11) . . ?
O5 Mg1 O2 77.42(10) . . ?
O5 Mg1 O7 71.60(10) . . ?
O5 Mg1 Mg2 37.94(7) . . ?
O7 Mg1 Mg2 99.74(7) . . ?
N3 Mg2 Mg1 102.45(8) . . ?
N3 Mg2 Mg3 115.22(9) . . ?
N4 Mg2 N3 78.36(11) . . ?
N4 Mg2 Mg1 114.69(9) . . ?
N4 Mg2 Mg3 105.26(9) . . ?
O2 Mg2 N3 95.02(10) . . ?
O2 Mg2 N4 151.43(11) . . ?
O2 Mg2 Mg1 39.07(7) . . ?
O2 Mg2 Mg3 102.70(8) . . ?
O5 Mg2 N3 106.85(11) . . ?
O5 Mg2 N4 78.89(11) . . ?
O5 Mg2 O2 76.53(10) . . ?
O5 Mg2 O6 170.64(11) . . ?
O5 Mg2 O9 99.68(10) . . ?
O5 Mg2 Mg1 37.52(7) . . ?
O5 Mg2 Mg3 137.74(8) . . ?
O6 Mg2 N3 79.00(11) . . ?
O6 Mg2 N4 109.78(11) . . ?
O6 Mg2 O2 95.88(10) . . ?
O6 Mg2 O9 76.85(10) . . ?
O6 Mg2 Mg1 134.88(8) . . ?
O6 Mg2 Mg3 37.94(7) . . ?
O9 Mg2 N3 149.56(11) . . ?
O9 Mg2 N4 92.66(10) . . ?
O9 Mg2 O2 105.60(10) . . ?
O9 Mg2 Mg1 107.69(8) . . ?
O9 Mg2 Mg3 38.94(7) . . ?
Mg3 Mg2 Mg1 129.46(4) . . ?
N5 Mg3 N6 79.76(12) . . ?
N5 Mg3 O8 133.80(12) . . ?
N5 Mg3 Mg2 85.72(8) . . ?
N6 Mg3 O8 75.51(11) . . ?
N6 Mg3 Mg2 154.66(10) . . ?
O6 Mg3 N5 89.55(11) . . ?
O6 Mg3 N6 119.95(12) . . ?
O6 Mg3 O8 70.73(10) . . ?
O6 Mg3 O9 77.82(10) . . ?
O6 Mg3 Mg2 38.70(7) . . ?
O8 Mg3 Mg2 100.78(8) . . ?
O9 Mg3 N5 82.26(11) . . ?
O9 Mg3 N6 154.36(12) . . ?
O9 Mg3 O8 129.91(11) . . ?
O9 Mg3 Mg2 39.14(7) . . ?
O10 Mg3 N5 122.49(13) . . ?
O10 Mg3 N6 84.10(13) . . ?
O10 Mg3 O6 144.27(12) . . ?
O10 Mg3 O8 93.13(12) . . ?
O10 Mg3 O9 90.36(12) . . ?
O10 Mg3 Mg2 121.24(10) . . ?
O12 C63A H63A 109.5 . . ?
O12 C63A H63B 109.5 . . ?
O12 C63A H63C 109.5 . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
O12 C63B H63D 109.5 . . ?
O12 C63B H63E 109.5 . . ?
O12 C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.435(5) . ?
C1 C6 1.424(5) . ?
C1 O1 1.291(4) . ?
C2 C3 1.377(6) . ?
C2 O3 1.379(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(5) . ?
C6 C7 1.448(5) . ?
C7 H7 0.9500 . ?
C7 N1 1.283(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.540(6) . ?
C8 N1 1.464(5) . ?
C9 C10 1.534(5) . ?
C9 C19 1.529(6) . ?
C9 C20 1.531(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N2 1.459(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.459(5) . ?
C11 N2 1.276(5) . ?
C12 C13 1.409(5) . ?
C12 C17 1.426(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(6) . ?
C16 C17 1.411(5) . ?
C16 O4 1.378(5) . ?
C17 O2 1.318(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 O3 1.417(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 O4 1.369(6) . ?
C22 C23 1.410(5) . ?
C22 C27 1.415(5) . ?
C22 O5 1.313(4) . ?
C23 C24 1.375(5) . ?
C23 O7 1.376(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.414(5) . ?
C27 C28 1.452(5) . ?
C28 H28 0.9500 . ?
C28 N4 1.283(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.554(5) . ?
C29 N4 1.458(5) . ?
C30 C31 1.549(5) . ?
C30 C40 1.528(6) . ?
C30 C41 1.528(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 N3 1.461(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.460(5) . ?
C32 N3 1.271(5) . ?
C33 C34 1.396(5) . ?
C33 C38 1.413(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(5) . ?
C37 C38 1.411(5) . ?
C37 O8 1.372(4) . ?
C38 O6 1.320(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 O7 1.416(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 O8 1.427(5) . ?
C43 C44 1.424(5) . ?
C43 C48 1.419(5) . ?
C43 O9 1.326(4) . ?
C44 C45 1.391(6) . ?
C44 O11 1.369(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.403(5) . ?
C48 C49 1.461(5) . ?
C49 H49 0.9500 . ?
C49 N5 1.280(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.545(5) . ?
C50 N5 1.462(5) . ?
C51 C52 1.541(6) . ?
C51 C61 1.537(6) . ?
C51 C62 1.526(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 N6 1.458(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.456(6) . ?
C53 N6 1.287(5) . ?
C54 C55 1.417(6) . ?
C54 C59 1.416(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.369(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.391(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(6) . ?
C58 C59 1.445(6) . ?
C58 O12 1.354(7) . ?
C59 O10 1.280(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 O11 1.398(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N1 Mg1 2.212(3) . ?
N2 Mg1 2.187(3) . ?
N3 Mg2 2.249(3) . ?
N4 Mg2 2.246(3) . ?
N5 Mg3 2.212(3) . ?
N6 Mg3 2.219(3) . ?
O1 Mg1 1.981(3) . ?
O2 Mg1 2.081(3) . ?
O2 Mg2 2.102(2) . ?
O5 Mg1 2.037(3) . ?
O5 Mg2 2.056(3) . ?
O6 Mg2 2.073(3) . ?
O6 Mg3 2.038(2) . ?
O7 Mg1 2.264(3) . ?
O8 Mg3 2.320(3) . ?
O9 Mg2 2.081(2) . ?
O9 Mg3 2.072(3) . ?
O10 Mg3 1.979(3) . ?
O12 C63A 1.449(11) . ?
O12 C63B 1.294(10) . ?
Mg1 Mg2 3.2368(15) . ?
Mg2 Mg3 3.2254(15) . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
